data_bmse000317 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000317 _Entry.Title Gibberellic _Entry.Version_type update _Entry.Submission_date 2007-12-13 _Entry.Accession_date 2007-12-13 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2007-12-13 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name Gibberellic_acid loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Qiu Cui ? ? bmse000317 2 Ian Lewis ? ? bmse000317 3 Francisca Jofre ? ? bmse000317 4 Anne Kravtchenko ? ? bmse000317 5 Mark Anderson E. ? bmse000317 6 John Markley L. ? bmse000317 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics "Madison Metabolomics Consortium" MMC bmse000317 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000317 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 19 bmse000317 "1H chemical shifts" 19 bmse000317 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2007-12-13 2007-12-13 original BMRB "Original spectra from MMC" bmse000317 2 2008-01-22 2008-01-22 update BMRB "bug fix: accounted for HSQC and/or HMBC" bmse000317 3 2008-02-28 2008-02-28 update BMRB "Fixed mismatch between software ids and framecodes" bmse000317 4 2008-03-21 2008-03-21 update Author "13C transition lists, 1H transition lists by Francisca Jofre" bmse000317 5 2008-03-21 2008-03-21 update Author "Assignments provided by students of Professor Catherine Bougault" bmse000317 6 2008-04-24 2008-04-24 update BMRB "set _Peak_char.Type values to enumerated values" bmse000317 7 2008-07-09 2008-07-09 update BMRB "fixed misplaced 2D coordinates" bmse000317 8 2008-10-21 2008-10-21 update BMRB "Fixed IUPAC erroneous IUPAC names" bmse000317 9 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000317 10 2008-10-28 2008-10-28 update BMRB "added image and structure file paths" bmse000317 11 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000317 12 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000317 13 2010-11-10 2010-11-10 update BMRB "Reset sweep widths to those found in parameter files" bmse000317 14 2010-11-30 2010-11-30 update BMRB "Added 1 PDB ID to Chem_comp_db_link" bmse000317 15 2011-03-04 2011-03-04 update BMRB "Fixed peak list ID issue" bmse000317 16 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000317 17 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000317 18 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000317 19 2011-09-21 2011-09-21 update BMRB "Added base dir to data file path" bmse000317 20 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000317 21 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85165119 to database loop" bmse000317 22 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000317 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000317 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 17170002 _Citation.Title 'Database resources of the National Center for Biotechnology Information.' _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/ _Citation.Year 2006 _Citation.Details ? loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. ? bmse000317 1 2 T. Barrett T. ? ? bmse000317 1 3 D. Benson D. A. ? bmse000317 1 4 S. Bryant S. H. ? bmse000317 1 5 K. Canese K. ? ? bmse000317 1 6 V. Chetvenin V. ? ? bmse000317 1 7 D. Church D. M. ? bmse000317 1 8 M. DiCuccio M. ? ? bmse000317 1 9 R. Edgar R. ? ? bmse000317 1 10 S. Federhen S. ? ? bmse000317 1 11 L. Geer L. Y. ? bmse000317 1 12 W. Helmberg W. ? ? bmse000317 1 13 Y. Kapustin Y. ? ? bmse000317 1 14 D. Kenton D. L. ? bmse000317 1 15 O. Khovayko O. ? ? bmse000317 1 16 D. Lipman D. J. ? bmse000317 1 17 T. Madden T. L. ? bmse000317 1 18 D. Maglott D. R. ? bmse000317 1 19 J. Ostell J. ? ? bmse000317 1 20 K. Pruitt K. D. ? bmse000317 1 21 G. Schuler G. D. ? bmse000317 1 22 L. Schriml L. M. ? bmse000317 1 23 E. Sequeira E. ? ? bmse000317 1 24 S. Sherry S. T. ? bmse000317 1 25 K. Sirotkin K. ? ? bmse000317 1 26 A. Souvorov A. ? ? bmse000317 1 27 G. Starchenko G. ? ? bmse000317 1 28 T. Suzek T. O. ? bmse000317 1 29 R. Tatusov R. ? ? bmse000317 1 30 T. Tatusova T. A. ? bmse000317 1 31 L. Bagner L. ? ? bmse000317 1 32 E. Yaschenko E. ? ? bmse000317 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000317 _Assembly.ID 1 _Assembly.Name 'Gibberellic acid' _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions ? _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Gibberellic 1 $Gibberellic yes native no no . . . bmse000317 1 stop_ save_ save_Gibberellic _Entity.Sf_category entity _Entity.Sf_framecode Gibberellic _Entity.Entry_ID bmse000317 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name 'Gibberellic acid' _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' loop_ _Entity_comp_index.ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 $chem_comp_1 bmse000317 1 stop_ save_ save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID bmse000317 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Gibberellic . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000317 1 stop_ save_ save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID bmse000317 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Gibberellic . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000317 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000317 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'Gibberellic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000317 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1 ; _Chem_comp.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C19 H22 O6' _Chem_comp.Formula_weight 346.37438 _Chem_comp.Formula_mono_iso_wt_nat 346.1416384388 _Chem_comp.Formula_mono_iso_wt_13C 365.205380357 _Chem_comp.Formula_mono_iso_wt_15N 346.1416384388 _Chem_comp.Formula_mono_iso_wt_13C_15N 365.205380357 _Chem_comp.Image_file_name standards/Gibberellic_acid/lit/6466.png _Chem_comp.Image_file_format ? _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/Gibberellic_acid/lit/6466.mol _Chem_comp.Struct_file_format ? _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details ? _Chem_comp.DB_query_date ? _Chem_comp.DB_last_query_revised_last_date ? loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID Gibberellin synonym bmse000317 1 "Activol GA" synonym bmse000317 1 "Gibberellic acid" synonym bmse000317 1 Gibreskol synonym bmse000317 1 Gibefol synonym bmse000317 1 ; (3S,3aS,4S,4aS,6S,8aR,8bR,11S)-6,11-dihydroxy-3-methyl-12-methylene-2-oxo-4a,6-ethano-3,8b-prop-1-enoperhydroindeno(1,2-b)furan-4-carboxylic acid ; synonym bmse000317 1 Cekugib synonym bmse000317 1 ; 2beta,4alpha,7-Trihydroxy-1-methyl-8-methylene-4aalpha,4bbeta-gibb-3-ene-1alpha,10beta-dicarboxylic acid 1,4a-lactone ; synonym bmse000317 1 Pro-Gibb synonym bmse000317 1 ; (1alpha,2beta,4aalpha,4bbeta,10beta)-2,4a,7-Trihydroxy-1-methyl-8-methylenegibb-3-ene-1,10-dicarboxylic acid 1,4a-lactone ; synonym bmse000317 1 "Pro-Gibb Plus" synonym bmse000317 1 "2,4alpha,7-Trihydroxy-1-methyl-8-methylenegibb-3-ene-1,10 beta-dicarboxylic acid 1,4alpha-lactone" synonym bmse000317 1 Regulex synonym bmse000317 1 GA3 synonym bmse000317 1 ; Gibb-3-ene-1,10-dicarboxylic acid, 2,4a,7-trihydroxy-1-methyl-8-methylene-, 1,4a-lactone, (1alpha,2beta,4aalpha,4bbeta,10beta)- ; synonym bmse000317 1 Gibberellins synonym bmse000317 1 "Acide gibberellique [ISO-French]" synonym bmse000317 1 "Gibberellin X" synonym bmse000317 1 "Gibberellic acid GA3" synonym bmse000317 1 ; 2beta,4alpha,7-Trihydroxy-1-methylene-4aalpha,4bbeta-gibb-3-ene-1alpha,10beta-dicarboxylic acid 1,4a-lactone ; synonym bmse000317 1 Berelex synonym bmse000317 1 Brellin synonym bmse000317 1 "Acide gibberellique" synonym bmse000317 1 "Gibb-3-ene-1,10-dicarboxylic acid, 2,4a,7-trihydroxy-1-methyl-8-methylene-, 1,4a-lactone" synonym bmse000317 1 ; (3S,3aS,4S,4aS,6S,8aS,8bS,11S)-6,11-Dihydroxy-3-methyl-12-methylene-2-oxo-4a,6-ethano-3,8b-prop-1-enoperhydroindeno(1,2-b)furan-4-carboxylic acid ; synonym bmse000317 1 Grocel synonym bmse000317 1 GA synonym bmse000317 1 "Gibberellins A4A7" synonym bmse000317 1 "Gibberellin A3" synonym bmse000317 1 ; (3S,3aS,4S,4aS,7S,9aR,9bR,12S)-7,12-Dihydroxy-3-methyl-6-methylene-2-oxoperhydro-4a,7-methano-9b,3-propeno(1,2-b)furan-4-carboxylic acid ; synonym bmse000317 1 Gib-Tabs synonym bmse000317 1 Pgr-iv synonym bmse000317 1 ; (3S,3aR,4S,4aS,7S,9aR,9bR,12S)-7,12-Dihydroxy-3-methyl-6-methylene-2-oxoperhydro-4a,7-methano-9b,3-propenoazuleno(1,2-b)furan-4-carboxylic acid ; synonym bmse000317 1 Gib-Sol synonym bmse000317 1 "GIBBERELLIC ACID" synonym bmse000317 1 Activol synonym bmse000317 1 "2,4a,7-Trihydroxy-1-methyl-8-methylenegibb-3-ene-1,10-dicarboxylic acid 1,4a-lactone" synonym bmse000317 1 ; 2beta,4aalpha,7-Trihydroxy-1beta-methyl-8-methylene-4aalpha,4bbeta-gibb-3-ene-1alpha,10beta-dicarboxylic acid 1,4a-lactone ; synonym bmse000317 1 Gibrescol synonym bmse000317 1 Ryzup synonym bmse000317 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID ; 2,7-Dihydroxy-1-methyl-8-methylene-13-oxo-1,2,4b,5,6,7,8,9,10,10a-decahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid ; PUBCHEM_IUPAC_NAME bmse000317 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC12C(C=CC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O)O bmse000317 1 isomeric C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O bmse000317 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O1 O ? ? ? ? 3.3298 1.4875 bmse000317 1 O2 O ? ? ? ? 6.6734 -1.4976 bmse000317 1 O3 O ? ? ? ? 4.8268 3.2105 bmse000317 1 O4 O ? ? ? ? 4.1345 3.0711 bmse000317 1 O5 O ? ? ? ? 6.8727 -0.5109 bmse000317 1 O6 O ? ? ? ? 6.2307 0.7492 bmse000317 1 C7 C ? ? ? ? 4.1345 -0.9976 bmse000317 1 C8 C ? ? ? ? 3.3255 -0.4098 bmse000317 1 C9 C ? ? ? ? 4.6345 0.5413 bmse000317 1 C10 C ? ? ? ? 3.6345 0.5413 bmse000317 1 C11 C ? ? ? ? 4.9435 -0.4098 bmse000317 1 C12 C ? ? ? ? 5.0856 -0.6885 bmse000317 1 C13 C ? ? ? ? 4.9393 1.4875 bmse000317 1 C14 C ? ? ? ? 5.6734 -1.4976 bmse000317 1 C15 C ? ? ? ? 4.1345 -1.9976 bmse000317 1 C16 C ? ? ? ? 2.3818 -0.6770 bmse000317 1 C17 C ? ? ? ? 2.0000 -1.5805 bmse000317 1 C18 C ? ? ? ? 5.0856 -2.3066 bmse000317 1 C19 C ? ? ? ? 3.0231 1.3146 bmse000317 1 C20 C ? ? ? ? 4.3942 2.3089 bmse000317 1 C21 C ? ? ? ? 4.1345 2.0711 bmse000317 1 C22 C ? ? ? ? 5.9217 -0.2019 bmse000317 1 C23 C ? ? ? ? 5.9339 1.3838 bmse000317 1 C24 C ? ? ? ? 3.4123 2.2203 bmse000317 1 C25 C ? ? ? ? 5.3946 -3.2576 bmse000317 1 H26 H ? ? ? ? 2.6783 0.0605 bmse000317 1 H27 H ? ? ? ? 5.4345 0.5413 bmse000317 1 H28 H ? ? ? ? 5.1957 -0.9762 bmse000317 1 H29 H ? ? ? ? 5.6225 -0.3785 bmse000317 1 H30 H ? ? ? ? 4.8334 -0.1221 bmse000317 1 H31 H ? ? ? ? 4.0056 -2.6040 bmse000317 1 H32 H ? ? ? ? 3.5179 -1.9327 bmse000317 1 H33 H ? ? ? ? 1.7713 -0.5694 bmse000317 1 H34 H ? ? ? ? 2.3504 -0.0578 bmse000317 1 H35 H ? ? ? ? 1.9269 -2.1961 bmse000317 1 H36 H ? ? ? ? 1.4007 -1.4216 bmse000317 1 H37 H ? ? ? ? 2.4085 1.2333 bmse000317 1 H38 H ? ? ? ? 4.0407 2.8183 bmse000317 1 H39 H ? ? ? ? 5.9981 2.0005 bmse000317 1 H40 H ? ? ? ? 6.5505 1.3196 bmse000317 1 H41 H ? ? ? ? 5.8696 0.7672 bmse000317 1 H42 H ? ? ? ? 3.0483 2.7222 bmse000317 1 H43 H ? ? ? ? 6.9834 -2.0345 bmse000317 1 H44 H ? ? ? ? 4.9797 -3.7184 bmse000317 1 H45 H ? ? ? ? 6.0010 -3.3865 bmse000317 1 H46 H ? ? ? ? 5.4450 3.2576 bmse000317 1 H47 H ? ? ? ? 7.3335 -0.0960 bmse000317 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O1 O1 BMRB bmse000317 1 O2 O2 BMRB bmse000317 1 O3 O3 BMRB bmse000317 1 O4 O4 BMRB bmse000317 1 O5 O5 BMRB bmse000317 1 O6 O6 BMRB bmse000317 1 C7 C7 BMRB bmse000317 1 C8 C8 BMRB bmse000317 1 C9 C9 BMRB bmse000317 1 C10 C10 BMRB bmse000317 1 C11 C11 BMRB bmse000317 1 C12 C12 BMRB bmse000317 1 C13 C13 BMRB bmse000317 1 C14 C14 BMRB bmse000317 1 C15 C15 BMRB bmse000317 1 C16 C16 BMRB bmse000317 1 C17 C17 BMRB bmse000317 1 C18 C18 BMRB bmse000317 1 C19 C19 BMRB bmse000317 1 C20 C20 BMRB bmse000317 1 C21 C21 BMRB bmse000317 1 C22 C22 BMRB bmse000317 1 C23 C23 BMRB bmse000317 1 C24 C24 BMRB bmse000317 1 C25 C25 BMRB bmse000317 1 H26 H26 BMRB bmse000317 1 H27 H27 BMRB bmse000317 1 H28 H28 BMRB bmse000317 1 H29 H29 BMRB bmse000317 1 H30 H30 BMRB bmse000317 1 H31 H31 BMRB bmse000317 1 H32 H32 BMRB bmse000317 1 H33 H33 BMRB bmse000317 1 H34 H34 BMRB bmse000317 1 H35 H35 BMRB bmse000317 1 H36 H36 BMRB bmse000317 1 H37 H37 BMRB bmse000317 1 H38 H38 BMRB bmse000317 1 H39 H39 BMRB bmse000317 1 H40 H40 BMRB bmse000317 1 H41 H41 BMRB bmse000317 1 H42 H42 BMRB bmse000317 1 H43 H43 BMRB bmse000317 1 H44 H44 BMRB bmse000317 1 H45 H45 BMRB bmse000317 1 H46 H46 BMRB bmse000317 1 H47 H47 BMRB bmse000317 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING C10 O1 ? bmse000317 1 2 covalent SING O1 C21 ? bmse000317 1 3 covalent SING C14 O2 ? bmse000317 1 4 covalent SING O2 H43 ? bmse000317 1 5 covalent SING C20 O3 ? bmse000317 1 6 covalent SING O3 H46 ? bmse000317 1 7 covalent DOUB O4 C21 ? bmse000317 1 8 covalent SING O5 C22 ? bmse000317 1 9 covalent SING O5 H47 ? bmse000317 1 10 covalent DOUB O6 C22 ? bmse000317 1 11 covalent SING C7 C8 ? bmse000317 1 12 covalent SING C7 C11 ? bmse000317 1 13 covalent SING C7 C12 ? bmse000317 1 14 covalent SING C7 C15 ? bmse000317 1 15 covalent SING C8 C10 ? bmse000317 1 16 covalent SING C8 C16 ? bmse000317 1 17 covalent SING C8 H26 ? bmse000317 1 18 covalent SING C9 C10 ? bmse000317 1 19 covalent SING C9 C11 ? bmse000317 1 20 covalent SING C9 C13 ? bmse000317 1 21 covalent SING C9 H27 ? bmse000317 1 22 covalent SING C10 C19 ? bmse000317 1 23 covalent SING C11 C22 ? bmse000317 1 24 covalent SING C11 H28 ? bmse000317 1 25 covalent SING C12 C14 ? bmse000317 1 26 covalent SING C12 H29 ? bmse000317 1 27 covalent SING C12 H30 ? bmse000317 1 28 covalent SING C13 C20 ? bmse000317 1 29 covalent SING C13 C21 ? bmse000317 1 30 covalent SING C13 C23 ? bmse000317 1 31 covalent SING C14 C17 ? bmse000317 1 32 covalent SING C14 C18 ? bmse000317 1 33 covalent SING C15 C18 ? bmse000317 1 34 covalent SING C15 H31 ? bmse000317 1 35 covalent SING C15 H32 ? bmse000317 1 36 covalent SING C16 C17 ? bmse000317 1 37 covalent SING C16 H33 ? bmse000317 1 38 covalent SING C16 H34 ? bmse000317 1 39 covalent SING C17 H35 ? bmse000317 1 40 covalent SING C17 H36 ? bmse000317 1 41 covalent DOUB C18 C25 ? bmse000317 1 42 covalent DOUB C19 C24 ? bmse000317 1 43 covalent SING C19 H37 ? bmse000317 1 44 covalent SING C20 C24 ? bmse000317 1 45 covalent SING C20 H38 ? bmse000317 1 46 covalent SING C23 H39 ? bmse000317 1 47 covalent SING C23 H40 ? bmse000317 1 48 covalent SING C23 H41 ? bmse000317 1 49 covalent SING C24 H42 ? bmse000317 1 50 covalent SING C25 H44 ? bmse000317 1 51 covalent SING C25 H45 ? bmse000317 1 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_code _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_experimental_method _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_details _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 85165119 sid ? "Gibberellic acid" ? "matching entry" ? bmse000317 1 no PubChem 6466 cid ? "Gibberellic acid" ? "matching entry" ? bmse000317 1 no PubChem 29204177 sid ? "Gibberellic acid" ? "matching entry" ? bmse000317 1 no PubChem 17389868 sid ? "Gibberellic acid" ? "matching entry" ? bmse000317 1 no PubChem 11486626 sid ? "Gibberellic acid" ? "matching entry" ? bmse000317 1 no PubChem 149420 sid ? "Gibberellic acid" ? "matching entry" ? bmse000317 1 no PubChem 24899234 sid ? "Gibberellic acid" ? "matching entry" ? bmse000317 1 no PubChem 29225443 sid ? "Gibberellic acid" ? "matching entry" ? bmse000317 1 no PubChem 24895317 sid ? "Gibberellic acid" ? "matching entry" ? bmse000317 1 no PubChem 15214441 sid ? "Gibberellic acid" ? "matching entry" ? bmse000317 1 no PubChem 8154126 sid ? "Gibberellic acid" ? "matching entry" ? bmse000317 1 no PubChem 11491116 sid ? "Gibberellic acid" ? "matching entry" ? bmse000317 1 no "CAS Registry" 77-06-5 "registry number" ? "Gibberellic acid" ? "matching entry" ? bmse000317 1 no "CAS Registry" 16202-20-3 "registry number" ? "Gibberellic acid" ? "matching entry" ? bmse000317 1 no "CAS Registry" 7121-55-3 "registry number" ? "Gibberellic acid" ? "matching entry" ? bmse000317 1 no "CAS Registry" 1405-96-5 "registry number" ? "Gibberellic acid" ? "matching entry" ? bmse000317 1 no "CAS Registry" 58915-44-9 "registry number" ? "Gibberellic acid" ? "matching entry" ? bmse000317 1 no "CAS Registry" 125-67-7 "registry number" ? "Gibberellic acid" ? "matching entry" ? bmse000317 1 no "Thomson Pharma" 00373098 ? ? "Gibberellic acid" ? "matching entry" ? bmse000317 1 no CCRIS 4820 ? ? "Gibberellic acid" ? "matching entry" ? bmse000317 1 no ChemIDplus 000077065 ? ? "Gibberellic acid" ? "matching entry" ? bmse000317 1 no "R&D Chemicals" 6536 ? ? "Gibberellic acid" ? "matching entry" ? bmse000317 1 no ChemSpider 6223 ? ? "Gibberellic acid" ? "matching entry" ? bmse000317 1 no DiscoveryGate 6466 ? ? "Gibberellic acid" ? "matching entry" ? bmse000317 1 no KEGG NCI-C55823 "compound ID" ? "Gibberellic acid" ? "matching entry" ? bmse000317 1 no EINECS 201-001-0 ? ? "Gibberellic acid" ? "matching entry" ? bmse000317 1 no "Caswell No." 467 ? ? "Gibberellic acid" ? "matching entry" ? bmse000317 1 no NCGC NCGC00091033-01 ? ? "Gibberellic acid" ? "matching entry" ? bmse000317 1 no "EPA Pesticide Chemical Code" 043801 ? ? "Gibberellic acid" ? "matching entry" ? bmse000317 1 no HSDB 712 ? ? "Gibberellic acid" ? "matching entry" ? bmse000317 1 no Sigma-Aldrich PS49_SUPELCO ? ? "Gibberellic acid" ? "matching entry" ? bmse000317 1 no "Beilstein Handbook Reference" 5-18-09-00269 ? ? "Gibberellic acid" ? "matching entry" ? bmse000317 1 no PDB GA3 "Chemical Component" ? "Gibberellic acid" ? "matching entry" ? bmse000317 1 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_1 bmse000317 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000317 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 "Gibberellic acid" "natural abundance" 1 $Gibberellic ? Solute Saturated ? ? mM ? sigma "Gibberellic acid" ? bmse000317 1 2 D2O ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000317 1 3 "sodium phosphate" ? 1 ? ? Buffer 50 ? ? mM ? ? ? ? bmse000317 1 4 "sodium azide" ? 1 ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000317 1 5 DSS ? 1 ? ? Reference 500 ? ? uM ? ? ? ? bmse000317 1 stop_ save_ save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000317 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 ? pH bmse000317 1 temperature 298 ? K bmse000317 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000317 _Software.ID 1 _Software.Name NMRPipe _Software.Version ? _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000317 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000317 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000317 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000317 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000317 2 Processing bmse000317 2 "Data analysis" bmse000317 2 "Peak picking" bmse000317 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000317 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000317 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000317 3 "Peak picking" bmse000317 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000317 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Acorn NMR Inc." ? ? bmse000317 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000317 4 "Peak picking" bmse000317 4 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000317 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000317 _Experiment_list.ID 1 _Experiment_list.Details ? loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000317 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000317 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000317 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000317 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000317 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000317 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000317 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 standards/Gibberellic_acid/nmr/bmse000317/1H/* "Time-domain (raw spectral data)" ? bmse000317 1 1 standards/Gibberellic_acid/nmr/bmse000317/spectra_png/1H.png "Spectral image" ? bmse000317 1 2 standards/Gibberellic_acid/nmr/bmse000317/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000317 1 2 standards/Gibberellic_acid/nmr/bmse000317/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000317 1 3 standards/Gibberellic_acid/nmr/bmse000317/13C/* "Time-domain (raw spectral data)" ? bmse000317 1 3 standards/Gibberellic_acid/nmr/bmse000317/spectra_png/13C.png "Spectral image" ? bmse000317 1 4 standards/Gibberellic_acid/nmr/bmse000317/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000317 1 4 standards/Gibberellic_acid/nmr/bmse000317/spectra_png/DEPT_90.png "Spectral image" ? bmse000317 1 5 standards/Gibberellic_acid/nmr/bmse000317/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000317 1 5 standards/Gibberellic_acid/nmr/bmse000317/spectra_png/DEPT_135.png "Spectral image" ? bmse000317 1 6 standards/Gibberellic_acid/nmr/bmse000317/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000317 1 6 standards/Gibberellic_acid/nmr/bmse000317/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000317 1 7 standards/Gibberellic_acid/nmr/bmse000317/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000317 1 7 standards/Gibberellic_acid/nmr/bmse000317/spectra_png/1H_13C_HMBC.png "Spectral image" ? bmse000317 1 stop_ save_ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmse000317 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ? loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000317 1 C 13 DSS "methyl protons" ppm 0.00 ? indirect 0.251449530 ? ? ? bmse000317 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. Tyr HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons or Trp HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID bmse000317 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err ? _Assigned_chem_shift_list.Chem_shift_13C_err ? _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 "1D 1H" 1 $sample_1 bmse000317 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000317 1 3 "1D 13C" 1 $sample_1 bmse000317 1 4 "1D DEPT90" 1 $sample_1 bmse000317 1 5 "1D DEPT135" 1 $sample_1 bmse000317 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000317 1 7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000317 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_2 ? ? bmse000317 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C7 C 13 52.4 0.01 ? 1 ? ? ? C7 ? bmse000317 1 2 1 1 1 C8 C 13 52.637 0.01 ? 1 ? ? ? C8 ? bmse000317 1 3 1 1 1 C9 C 13 56.366 0.01 ? 1 ? ? ? C9 ? bmse000317 1 4 1 1 1 C10 C 13 96.463 0.01 ? 1 ? ? ? C10 ? bmse000317 1 5 1 1 1 C11 C 13 57.223 0.01 ? 1 ? ? ? C11 ? bmse000317 1 6 1 1 1 C12 C 13 46.781 0.01 ? 1 ? ? ? C12 ? bmse000317 1 7 1 1 1 C13 C 13 56.745 0.01 ? 1 ? ? ? C13 ? bmse000317 1 8 1 1 1 C14 C 13 80.768 0.01 ? 1 ? ? ? C14 ? bmse000317 1 9 1 1 1 C15 C 13 45.579 0.01 ? 1 ? ? ? C15 ? bmse000317 1 10 1 1 1 C16 C 13 19.206 0.01 ? 1 ? ? ? C16 ? bmse000317 1 11 1 1 1 C17 C 13 40.506 0.01 ? 1 ? ? ? C17 ? bmse000317 1 12 1 1 1 C18 C 13 159.495 0.01 ? 1 ? ? ? C18 ? bmse000317 1 13 1 1 1 C19 C 13 135.259 0.01 ? 1 ? ? ? C19 ? bmse000317 1 14 1 1 1 C20 C 13 71.744 0.01 ? 1 ? ? ? C20 ? bmse000317 1 15 1 1 1 C21 C 13 185.418 0.01 ? 1 ? ? ? C21 ? bmse000317 1 16 1 1 1 C22 C 13 182.257 0.01 ? 1 ? ? ? C22 ? bmse000317 1 17 1 1 1 C23 C 13 16.427 0.01 ? 1 ? ? ? C23 ? bmse000317 1 18 1 1 1 C24 C 13 134.828 0.01 ? 1 ? ? ? C24 ? bmse000317 1 19 1 1 1 C25 C 13 109.36 0.01 ? 1 ? ? ? C25 ? bmse000317 1 20 1 1 1 H26 H 1 2.081 0.005 ? 1 ? ? ? H26 ? bmse000317 1 21 1 1 1 H27 H 1 3.094 0.005 ? 1 ? ? ? H27 ? bmse000317 1 22 1 1 1 H28 H 1 2.57 0.005 ? 1 ? ? ? H28 ? bmse000317 1 23 1 1 1 H29 H 1 1.927 0.005 ? 2 ? ? ? H29 "ambiguity with H30" bmse000317 1 24 1 1 1 H30 H 1 1.719 0.005 ? 2 ? ? ? H30 "ambiguity with H29" bmse000317 1 25 1 1 1 H31 H 1 2.283 0.005 ? 2 ? ? ? H31 "degeneracy with H32" bmse000317 1 26 1 1 1 H32 H 1 2.283 0.005 ? 2 ? ? ? H32 "degeneracy with H31" bmse000317 1 27 1 1 1 H33 H 1 1.79 0.01 ? 4 ? ? ? H33 "degeneracy H33,34 with H36" bmse000317 1 28 1 1 1 H34 H 1 1.79 0.01 ? 4 ? ? ? H34 "degeneracy H33,34 with H36" bmse000317 1 29 1 1 1 H35 H 1 1.971 0.005 ? 2 ? ? ? H35 "ambiguity with H36" bmse000317 1 30 1 1 1 H36 H 1 1.79 0.01 ? 4 ? ? ? H36 "ambiguity with H35" bmse000317 1 31 1 1 1 H37 H 1 6.47 0.005 ? 1 ? ? ? H37 ? bmse000317 1 32 1 1 1 H38 H 1 4.162 0.005 ? ? ? ? ? H38 ? bmse000317 1 33 1 1 1 H39 H 1 1.225 0.005 ? ? ? ? ? H39 ? bmse000317 1 34 1 1 1 H40 H 1 1.225 0.005 ? ? ? ? ? H40 ? bmse000317 1 35 1 1 1 H41 H 1 1.225 0.005 ? ? ? ? ? H41 ? bmse000317 1 36 1 1 1 H42 H 1 5.926 0.005 ? 1 ? ? ? H42 ? bmse000317 1 37 1 1 1 H44 H 1 5.157 0.005 ? 2 ? ? ? H44 "ambiguity with H45" bmse000317 1 38 1 1 1 H45 H 1 5.021 0.005 ? 2 ? ? ? H45 "ambiguity with H44" bmse000317 1 stop_ save_ save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000317 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 7002.80112044818 ? ? bmse000317 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000317 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000317 1 2 ? ? bmse000317 1 3 ? ? bmse000317 1 4 ? ? bmse000317 1 5 ? ? bmse000317 1 6 ? ? bmse000317 1 7 ? ? bmse000317 1 8 ? ? bmse000317 1 9 ? ? bmse000317 1 10 ? ? bmse000317 1 11 ? ? bmse000317 1 12 ? ? bmse000317 1 13 ? ? bmse000317 1 14 ? ? bmse000317 1 15 ? ? bmse000317 1 16 ? ? bmse000317 1 17 ? ? bmse000317 1 18 ? ? bmse000317 1 19 ? ? bmse000317 1 20 ? ? bmse000317 1 21 ? ? bmse000317 1 22 ? ? bmse000317 1 23 ? ? bmse000317 1 24 ? ? bmse000317 1 25 ? ? bmse000317 1 26 ? ? bmse000317 1 27 ? ? bmse000317 1 28 ? ? bmse000317 1 29 ? ? bmse000317 1 30 ? ? bmse000317 1 31 ? ? bmse000317 1 32 ? ? bmse000317 1 33 ? ? bmse000317 1 34 ? ? bmse000317 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1.85 ? integration bmse000317 1 2 1.98 ? integration bmse000317 1 3 1.27 ? integration bmse000317 1 4 1.29 ? integration bmse000317 1 5 1.22 ? integration bmse000317 1 6 1.21 ? integration bmse000317 1 7 2.34 ? integration bmse000317 1 8 2.05 ? integration bmse000317 1 9 1.85 ? integration bmse000317 1 10 1.82 ? integration bmse000317 1 11 1.81 ? integration bmse000317 1 12 2 ? integration bmse000317 1 13 2.15 ? integration bmse000317 1 14 2.02 ? integration bmse000317 1 15 4.39 ? integration bmse000317 1 16 0.73 ? integration bmse000317 1 17 1.18 ? integration bmse000317 1 18 0.95 ? integration bmse000317 1 19 1.04 ? integration bmse000317 1 20 0.96 ? integration bmse000317 1 21 0.8 ? integration bmse000317 1 22 0.53 ? integration bmse000317 1 23 1.48 ? integration bmse000317 1 24 1.7 ? integration bmse000317 1 25 0.82 ? integration bmse000317 1 26 1.23 ? integration bmse000317 1 27 1.57 ? integration bmse000317 1 28 1.91 ? integration bmse000317 1 29 1.63 ? integration bmse000317 1 30 1.25 ? integration bmse000317 1 31 0.72 ? integration bmse000317 1 32 2.1 ? integration bmse000317 1 33 1.78 ? integration bmse000317 1 34 12.5 ? integration bmse000317 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 6.4796 ? d bmse000317 1 2 1 6.4608 ? d bmse000317 1 3 1 5.9391 ? dd bmse000317 1 4 1 5.9318 ? dd bmse000317 1 5 1 5.9204 ? dd bmse000317 1 6 1 5.9132 ? dd bmse000317 1 7 1 5.1574 ? m bmse000317 1 8 1 5.0209 ? m bmse000317 1 9 1 4.1654 ? d bmse000317 1 10 1 4.1585 ? d bmse000317 1 11 1 3.1049 ? d bmse000317 1 12 1 3.0837 ? d bmse000317 1 13 1 2.5808 ? d bmse000317 1 14 1 2.5595 ? d bmse000317 1 15 1 2.2834 ? s bmse000317 1 16 1 2.0963 ? t bmse000317 1 17 1 2.0808 ? t bmse000317 1 18 1 2.0627 ? t bmse000317 1 19 1 1.9856 ? m bmse000317 1 20 1 1.9777 ? m bmse000317 1 21 1 1.9718 ? m bmse000317 1 22 1 1.9573 ? m bmse000317 1 23 1 1.9376 ? d bmse000317 1 24 1 1.916 ? d bmse000317 1 25 1 1.8341 ? m bmse000317 1 26 1 1.8205 ? m bmse000317 1 27 1 1.8076 ? m bmse000317 1 28 1 1.7916 ? m bmse000317 1 29 1 1.776 ? m bmse000317 1 30 1 1.7612 ? m bmse000317 1 31 1 1.7469 ? m bmse000317 1 32 1 1.7294 ? d bmse000317 1 33 1 1.7079 ? d bmse000317 1 34 1 1.2245 ? s bmse000317 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 6.4796 ? ? ? 1 1 1 H37 ? bmse000317 1 2 1 ? ? 6.4608 ? ? ? 1 1 1 H37 ? bmse000317 1 3 1 ? ? 5.9391 ? ? ? 1 1 1 H42 ? bmse000317 1 4 1 ? ? 5.9318 ? ? ? 1 1 1 H42 ? bmse000317 1 5 1 ? ? 5.9204 ? ? ? 1 1 1 H42 ? bmse000317 1 6 1 ? ? 5.9132 ? ? ? 1 1 1 H42 ? bmse000317 1 7 1 ? ? 5.1574 ? ? ? 1 1 1 H44 "ambiguity H44/H45, strong coupling" bmse000317 1 7 1 ? ? 5.1574 ? ? ? 1 1 1 H45 "ambiguity H44/H45, strong coupling" bmse000317 1 8 1 ? ? 5.0209 ? ? ? 1 1 1 H44 "ambiguity H44/H45, strong coupling" bmse000317 1 8 1 ? ? 5.0209 ? ? ? 1 1 1 H45 "ambiguity H44/H45, strong coupling" bmse000317 1 9 1 ? ? 4.1654 ? ? ? 1 1 1 H38 ? bmse000317 1 10 1 ? ? 4.1585 ? ? ? 1 1 1 H38 ? bmse000317 1 11 1 ? ? 3.1049 ? ? ? 1 1 1 H27 ? bmse000317 1 12 1 ? ? 3.0837 ? ? ? 1 1 1 H27 ? bmse000317 1 13 1 ? ? 2.5808 ? ? ? 1 1 1 H28 ? bmse000317 1 14 1 ? ? 2.5595 ? ? ? 1 1 1 H28 ? bmse000317 1 15 1 ? ? 2.2834 ? ? ? 1 1 1 H31 ? bmse000317 1 15 1 ? ? 2.2834 ? ? ? 1 1 1 H32 ? bmse000317 1 16 1 ? ? 2.0963 ? ? ? 1 1 1 H26 ? bmse000317 1 17 1 ? ? 2.0808 ? ? ? 1 1 1 H26 ? bmse000317 1 18 1 ? ? 2.0627 ? ? ? 1 1 1 H26 ? bmse000317 1 19 1 ? ? 1.9856 ? ? ? 1 1 1 H35 "ambiguity with H36" bmse000317 1 20 1 ? ? 1.9777 ? ? ? 1 1 1 H35 ? bmse000317 1 21 1 ? ? 1.9718 ? ? ? 1 1 1 H35 ? bmse000317 1 22 1 ? ? 1.9573 ? ? ? 1 1 1 H35 ? bmse000317 1 23 1 ? ? 1.9376 ? ? ? 1 1 1 H29 ? bmse000317 1 23 1 ? ? 1.9376 ? ? ? 1 1 1 H30 ? bmse000317 1 24 1 ? ? 1.916 ? ? ? 1 1 1 H29 ? bmse000317 1 24 1 ? ? 1.916 ? ? ? 1 1 1 H30 ? bmse000317 1 25 1 ? ? 1.8341 ? ? ? 1 1 1 H33 "ambiguity H35/H36, degeneracy with H33,H34" bmse000317 1 25 1 ? ? 1.8341 ? ? ? 1 1 1 H34 "ambiguity H35/H36, degeneracy with H33,H34" bmse000317 1 25 1 ? ? 1.8341 ? ? ? 1 1 1 H36 "ambiguity H35/H36, degeneracy with H33,H34" bmse000317 1 26 1 ? ? 1.8205 ? ? ? 1 1 1 H33 "ambiguity H35/H36, degeneracy with H33,H34" bmse000317 1 26 1 ? ? 1.8205 ? ? ? 1 1 1 H34 "ambiguity H35/H36, degeneracy with H33,H34" bmse000317 1 26 1 ? ? 1.8205 ? ? ? 1 1 1 H36 "ambiguity H35/H36, degeneracy with H33,H34" bmse000317 1 27 1 ? ? 1.8076 ? ? ? 1 1 1 H33 "ambiguity H35/H36, degeneracy with H33,H34" bmse000317 1 27 1 ? ? 1.8076 ? ? ? 1 1 1 H34 "ambiguity H35/H36, degeneracy with H33,H34" bmse000317 1 27 1 ? ? 1.8076 ? ? ? 1 1 1 H36 "ambiguity H35/H36, degeneracy with H33,H34" bmse000317 1 28 1 ? ? 1.7916 ? ? ? 1 1 1 H33 "ambiguity H35/H36, degeneracy with H33,H34" bmse000317 1 28 1 ? ? 1.7916 ? ? ? 1 1 1 H34 "ambiguity H35/H36, degeneracy with H33,H34" bmse000317 1 28 1 ? ? 1.7916 ? ? ? 1 1 1 H36 "ambiguity H35/H36, degeneracy with H33,H34" bmse000317 1 29 1 ? ? 1.776 ? ? ? 1 1 1 H33 "ambiguity H35/H36, degeneracy with H33,H34" bmse000317 1 29 1 ? ? 1.776 ? ? ? 1 1 1 H34 "ambiguity H35/H36, degeneracy with H33,H34" bmse000317 1 29 1 ? ? 1.776 ? ? ? 1 1 1 H36 "ambiguity H35/H36, degeneracy with H33,H34" bmse000317 1 30 1 ? ? 1.7612 ? ? ? 1 1 1 H33 "ambiguity H35/H36, degeneracy with H33,H34" bmse000317 1 30 1 ? ? 1.7612 ? ? ? 1 1 1 H34 "ambiguity H35/H36, degeneracy with H33,H34" bmse000317 1 30 1 ? ? 1.7612 ? ? ? 1 1 1 H36 "ambiguity H35/H36, degeneracy with H33,H34" bmse000317 1 31 1 ? ? 1.7469 ? ? ? 1 1 1 H33 "ambiguity H35/H36, degeneracy with H33,H34" bmse000317 1 31 1 ? ? 1.7469 ? ? ? 1 1 1 H34 "ambiguity H35/H36, degeneracy with H33,H34" bmse000317 1 31 1 ? ? 1.7469 ? ? ? 1 1 1 H36 "ambiguity H35/H36, degeneracy with H33,H34" bmse000317 1 32 1 ? ? 1.7294 ? ? ? 1 1 1 H29 ? bmse000317 1 32 1 ? ? 1.7294 ? ? ? 1 1 1 H30 ? bmse000317 1 33 1 ? ? 1.7079 ? ? ? 1 1 1 H29 ? bmse000317 1 33 1 ? ? 1.7079 ? ? ? 1 1 1 H30 ? bmse000317 1 34 1 ? ? 1.2245 ? ? ? 1 1 1 H39 ? bmse000317 1 34 1 ? ? 1.2245 ? ? ? 1 1 1 H40 ? bmse000317 1 34 1 ? ? 1.2245 ? ? ? 1 1 1 H41 ? bmse000317 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000317 1 2 ? ? bmse000317 1 3 ? ? bmse000317 1 4 ? ? bmse000317 1 5 ? ? bmse000317 1 6 ? ? bmse000317 1 7 ? ? bmse000317 1 8 ? ? bmse000317 1 9 ? ? bmse000317 1 10 ? ? bmse000317 1 11 ? ? bmse000317 1 12 ? ? bmse000317 1 13 ? ? bmse000317 1 14 ? ? bmse000317 1 15 ? ? bmse000317 1 16 ? ? bmse000317 1 17 ? ? bmse000317 1 18 ? ? bmse000317 1 19 ? ? bmse000317 1 20 ? ? bmse000317 1 21 ? ? bmse000317 1 22 ? ? bmse000317 1 23 ? ? bmse000317 1 24 ? ? bmse000317 1 25 ? ? bmse000317 1 26 ? ? bmse000317 1 27 ? ? bmse000317 1 28 ? ? bmse000317 1 29 ? ? bmse000317 1 30 ? ? bmse000317 1 31 ? ? bmse000317 1 32 ? ? bmse000317 1 33 ? ? bmse000317 1 34 ? ? bmse000317 1 35 ? ? bmse000317 1 36 ? ? bmse000317 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 14.720 ? Height bmse000317 1 2 15.905 ? Height bmse000317 1 3 10.126 ? Height bmse000317 1 4 10.319 ? Height bmse000317 1 5 9.883 ? Height bmse000317 1 6 9.880 ? Height bmse000317 1 7 18.455 ? Height bmse000317 1 8 16.274 ? Height bmse000317 1 9 14.715 ? Height bmse000317 1 10 14.644 ? Height bmse000317 1 11 14.701 ? Height bmse000317 1 12 16.032 ? Height bmse000317 1 13 17.457 ? Height bmse000317 1 14 16.124 ? Height bmse000317 1 15 34.864 ? Height bmse000317 1 16 5.713 ? Height bmse000317 1 17 9.295 ? Height bmse000317 1 18 7.436 ? Height bmse000317 1 19 3.744 ? Height bmse000317 1 20 8.151 ? Height bmse000317 1 21 7.460 ? Height bmse000317 1 22 6.275 ? Height bmse000317 1 23 4.070 ? Height bmse000317 1 24 11.675 ? Height bmse000317 1 25 13.478 ? Height bmse000317 1 26 2.508 ? Height bmse000317 1 27 6.381 ? Height bmse000317 1 28 9.617 ? Height bmse000317 1 29 12.383 ? Height bmse000317 1 30 15.229 ? Height bmse000317 1 31 12.923 ? Height bmse000317 1 32 9.838 ? Height bmse000317 1 33 5.684 ? Height bmse000317 1 34 16.798 ? Height bmse000317 1 35 14.136 ? Height bmse000317 1 36 101.008 ? Height bmse000317 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 6.480 ? bmse000317 1 2 1 6.461 ? bmse000317 1 3 1 5.939 ? bmse000317 1 4 1 5.932 ? bmse000317 1 5 1 5.920 ? bmse000317 1 6 1 5.913 ? bmse000317 1 7 1 5.158 ? bmse000317 1 8 1 5.020 ? bmse000317 1 9 1 4.166 ? bmse000317 1 10 1 4.159 ? bmse000317 1 11 1 3.105 ? bmse000317 1 12 1 3.084 ? bmse000317 1 13 1 2.581 ? bmse000317 1 14 1 2.560 ? bmse000317 1 15 1 2.283 ? bmse000317 1 16 1 2.096 ? bmse000317 1 17 1 2.081 ? bmse000317 1 18 1 2.063 ? bmse000317 1 19 1 2.008 ? bmse000317 1 20 1 1.985 ? bmse000317 1 21 1 1.977 ? bmse000317 1 22 1 1.972 ? bmse000317 1 23 1 1.957 ? bmse000317 1 24 1 1.937 ? bmse000317 1 25 1 1.915 ? bmse000317 1 26 1 1.851 ? bmse000317 1 27 1 1.834 ? bmse000317 1 28 1 1.820 ? bmse000317 1 29 1 1.808 ? bmse000317 1 30 1 1.792 ? bmse000317 1 31 1 1.776 ? bmse000317 1 32 1 1.760 ? bmse000317 1 33 1 1.747 ? bmse000317 1 34 1 1.729 ? bmse000317 1 35 1 1.708 ? bmse000317 1 36 1 1.224 ? bmse000317 1 stop_ save_ save_spectral_peak_13C _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_13C _Spectral_peak_list.Entry_ID bmse000317 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 30303.0303030303 ? ? bmse000317 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000317 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000317 2 2 ? ? bmse000317 2 3 ? ? bmse000317 2 4 ? ? bmse000317 2 5 ? ? bmse000317 2 6 ? ? bmse000317 2 7 ? ? bmse000317 2 8 ? ? bmse000317 2 9 ? ? bmse000317 2 10 ? ? bmse000317 2 11 ? ? bmse000317 2 12 ? ? bmse000317 2 13 ? ? bmse000317 2 14 ? ? bmse000317 2 15 ? ? bmse000317 2 16 ? ? bmse000317 2 17 ? ? bmse000317 2 18 ? ? bmse000317 2 19 ? ? bmse000317 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 185.4176 ? s bmse000317 2 2 1 182.2569 ? s bmse000317 2 3 1 159.4946 ? s bmse000317 2 4 1 135.2587 ? s bmse000317 2 5 1 134.828 ? s bmse000317 2 6 1 109.3596 ? s bmse000317 2 7 1 96.463 ? s bmse000317 2 8 1 80.7678 ? s bmse000317 2 9 1 71.744 ? s bmse000317 2 10 1 57.2225 ? s bmse000317 2 11 1 56.745 ? s bmse000317 2 12 1 56.366 ? s bmse000317 2 13 1 52.6367 ? s bmse000317 2 14 1 52.4001 ? s bmse000317 2 15 1 46.7814 ? s bmse000317 2 16 1 45.5793 ? s bmse000317 2 17 1 40.5063 ? s bmse000317 2 18 1 19.2062 ? s bmse000317 2 19 1 16.4266 ? s bmse000317 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 185.4176 ? ? ? 1 1 1 C21 ? bmse000317 2 2 1 ? ? 182.2569 ? ? ? 1 1 1 C22 ? bmse000317 2 3 1 ? ? 159.4946 ? ? ? 1 1 1 C18 ? bmse000317 2 4 1 ? ? 135.2587 ? ? ? 1 1 1 C19 ? bmse000317 2 5 1 ? ? 134.828 ? ? ? 1 1 1 C24 ? bmse000317 2 6 1 ? ? 109.3596 ? ? ? 1 1 1 C25 ? bmse000317 2 7 1 ? ? 96.463 ? ? ? 1 1 1 C10 ? bmse000317 2 8 1 ? ? 80.7678 ? ? ? 1 1 1 C14 ? bmse000317 2 9 1 ? ? 71.744 ? ? ? 1 1 1 C20 ? bmse000317 2 10 1 ? ? 57.2225 ? ? ? 1 1 1 C11 ? bmse000317 2 11 1 ? ? 56.745 ? ? ? 1 1 1 C13 ? bmse000317 2 12 1 ? ? 56.366 ? ? ? 1 1 1 C9 ? bmse000317 2 13 1 ? ? 52.6367 ? ? ? 1 1 1 C8 ? bmse000317 2 14 1 ? ? 52.4001 ? ? ? 1 1 1 C7 ? bmse000317 2 15 1 ? ? 46.7814 ? ? ? 1 1 1 C12 ? bmse000317 2 16 1 ? ? 45.5793 ? ? ? 1 1 1 C15 ? bmse000317 2 17 1 ? ? 40.5063 ? ? ? 1 1 1 C17 ? bmse000317 2 18 1 ? ? 19.2062 ? ? ? 1 1 1 C16 ? bmse000317 2 19 1 ? ? 16.4266 ? ? ? 1 1 1 C23 ? bmse000317 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000317 2 2 ? ? bmse000317 2 3 ? ? bmse000317 2 4 ? ? bmse000317 2 5 ? ? bmse000317 2 6 ? ? bmse000317 2 7 ? ? bmse000317 2 8 ? ? bmse000317 2 9 ? ? bmse000317 2 10 ? ? bmse000317 2 11 ? ? bmse000317 2 12 ? ? bmse000317 2 13 ? ? bmse000317 2 14 ? ? bmse000317 2 15 ? ? bmse000317 2 16 ? ? bmse000317 2 17 ? ? bmse000317 2 18 ? ? bmse000317 2 19 ? ? bmse000317 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 66.483 ? Height bmse000317 2 2 74.133 ? Height bmse000317 2 3 78.531 ? Height bmse000317 2 4 66.493 ? Height bmse000317 2 5 75.525 ? Height bmse000317 2 6 71.645 ? Height bmse000317 2 7 95.731 ? Height bmse000317 2 8 93.979 ? Height bmse000317 2 9 79.392 ? Height bmse000317 2 10 88.646 ? Height bmse000317 2 11 96.686 ? Height bmse000317 2 12 81.063 ? Height bmse000317 2 13 103.836 ? Height bmse000317 2 14 110.116 ? Height bmse000317 2 15 87.464 ? Height bmse000317 2 16 76.499 ? Height bmse000317 2 17 84.330 ? Height bmse000317 2 18 77.037 ? Height bmse000317 2 19 81.704 ? Height bmse000317 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 185.429 ? bmse000317 2 2 1 182.265 ? bmse000317 2 3 1 159.507 ? bmse000317 2 4 1 135.270 ? bmse000317 2 5 1 134.837 ? bmse000317 2 6 1 109.378 ? bmse000317 2 7 1 96.481 ? bmse000317 2 8 1 80.789 ? bmse000317 2 9 1 71.762 ? bmse000317 2 10 1 57.244 ? bmse000317 2 11 1 56.767 ? bmse000317 2 12 1 56.378 ? bmse000317 2 13 1 52.659 ? bmse000317 2 14 1 52.423 ? bmse000317 2 15 1 46.806 ? bmse000317 2 16 1 45.601 ? bmse000317 2 17 1 40.528 ? bmse000317 2 18 1 19.226 ? bmse000317 2 19 1 16.444 ? bmse000317 2 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000317 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 28943.5600578871 ? ? bmse000317 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000317 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000317 3 2 ? ? bmse000317 3 3 ? ? bmse000317 3 4 ? ? bmse000317 3 5 ? ? bmse000317 3 6 ? ? bmse000317 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 135.2587 ? s bmse000317 3 2 1 134.828 ? s bmse000317 3 3 1 71.744 ? s bmse000317 3 4 1 57.2225 ? s bmse000317 3 5 1 56.366 ? s bmse000317 3 6 1 52.6367 ? s bmse000317 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 135.2587 ? ? ? 1 1 1 C19 ? bmse000317 3 2 1 ? ? 134.828 ? ? ? 1 1 1 C24 ? bmse000317 3 3 1 ? ? 71.744 ? ? ? 1 1 1 C20 ? bmse000317 3 4 1 ? ? 57.2225 ? ? ? 1 1 1 C11 ? bmse000317 3 5 1 ? ? 56.366 ? ? ? 1 1 1 C9 ? bmse000317 3 6 1 ? ? 52.6367 ? ? ? 1 1 1 C8 ? bmse000317 3 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000317 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 28943.5600578871 ? ? bmse000317 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000317 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000317 4 2 ? ? bmse000317 4 3 ? ? bmse000317 4 4 ? ? bmse000317 4 5 ? ? bmse000317 4 6 ? ? bmse000317 4 7 ? ? bmse000317 4 8 ? ? bmse000317 4 9 ? ? bmse000317 4 10 ? ? bmse000317 4 11 ? ? bmse000317 4 12 ? ? bmse000317 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 135.2587 ? positive ? s bmse000317 4 2 1 134.828 ? positive ? s bmse000317 4 3 1 109.3596 ? negative ? s bmse000317 4 4 1 71.744 ? positive ? s bmse000317 4 5 1 57.2225 ? positive ? s bmse000317 4 6 1 56.366 ? positive ? s bmse000317 4 7 1 52.6367 ? positive ? s bmse000317 4 8 1 46.7814 ? negative ? s bmse000317 4 9 1 45.5793 ? negative ? s bmse000317 4 10 1 40.5063 ? negative ? s bmse000317 4 11 1 19.2062 ? negative ? s bmse000317 4 12 1 16.4266 ? positive ? s bmse000317 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 135.2587 ? ? ? 1 1 1 C19 ? bmse000317 4 2 1 ? ? 134.828 ? ? ? 1 1 1 C24 ? bmse000317 4 3 1 ? ? 109.3596 ? ? ? 1 1 1 C25 ? bmse000317 4 4 1 ? ? 71.744 ? ? ? 1 1 1 C20 ? bmse000317 4 5 1 ? ? 57.2225 ? ? ? 1 1 1 C11 ? bmse000317 4 6 1 ? ? 56.366 ? ? ? 1 1 1 C9 ? bmse000317 4 7 1 ? ? 52.6367 ? ? ? 1 1 1 C8 ? bmse000317 4 8 1 ? ? 46.7814 ? ? ? 1 1 1 C12 ? bmse000317 4 9 1 ? ? 45.5793 ? ? ? 1 1 1 C15 ? bmse000317 4 10 1 ? ? 40.5063 ? ? ? 1 1 1 C17 ? bmse000317 4 11 1 ? ? 19.2062 ? ? ? 1 1 1 C16 ? bmse000317 4 12 1 ? ? 16.4266 ? ? ? 1 1 1 C23 ? bmse000317 4 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000317 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 6009.61538461538 ? ? bmse000317 5 2 C 13 "Full C" ? 22434.0998317442 ? ? bmse000317 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000317 5 3 $software_3 ? ? bmse000317 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000317 5 2 ? ? bmse000317 5 3 ? ? bmse000317 5 4 ? ? bmse000317 5 5 ? ? bmse000317 5 6 ? ? bmse000317 5 7 ? ? bmse000317 5 8 ? ? bmse000317 5 9 ? ? bmse000317 5 10 ? ? bmse000317 5 11 ? ? bmse000317 5 12 ? ? bmse000317 5 13 ? ? bmse000317 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 6.47 ? ? bmse000317 5 1 2 135.2587 ? ? bmse000317 5 2 1 5.926 ? ? bmse000317 5 2 2 134.828 ? ? bmse000317 5 3 1 5.157 ? ? bmse000317 5 3 2 109.36 ? ? bmse000317 5 4 1 5.021 ? ? bmse000317 5 4 2 109.36 ? ? bmse000317 5 5 1 4.162 ? ? bmse000317 5 5 2 71.744 ? ? bmse000317 5 6 1 3.094 ? ? bmse000317 5 6 2 56.366 ? ? bmse000317 5 7 1 2.57 ? ? bmse000317 5 7 2 57.2225 ? ? bmse000317 5 8 1 2.283 ? ? bmse000317 5 8 2 45.5793 ? ? bmse000317 5 9 1 2.283 ? ? bmse000317 5 9 2 52.6367 ? ? bmse000317 5 10 1 1.927 ? ? bmse000317 5 10 2 46.781 ? ? bmse000317 5 11 1 1.719 ? ? bmse000317 5 11 2 46.781 ? ? bmse000317 5 12 1 1.971 ? ? bmse000317 5 12 2 40.506 ? ? bmse000317 5 13 1 1.79 ? ? bmse000317 5 13 2 40.506 ? ? bmse000317 5 13 1 1.79 ? ? bmse000317 5 13 2 19.206 ? ? bmse000317 5 13 1 1.225 ? ? bmse000317 5 13 2 16.4266 ? ? bmse000317 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 6.47 ? ? ? 1 1 1 H37 ? bmse000317 5 1 2 ? ? 135.2587 ? ? ? 1 1 1 C19 ? bmse000317 5 2 1 ? ? 5.926 ? ? ? 1 1 1 H42 ? bmse000317 5 2 2 ? ? 134.828 ? ? ? 1 1 1 C24 ? bmse000317 5 3 1 ? ? 5.157 ? ? ? 1 1 1 H44 ? bmse000317 5 3 1 ? ? 5.157 ? ? ? 1 1 1 H45 ? bmse000317 5 3 2 ? ? 109.36 ? ? ? 1 1 1 C25 ? bmse000317 5 4 1 ? ? 5.021 ? ? ? 1 1 1 H44 ? bmse000317 5 4 1 ? ? 5.021 ? ? ? 1 1 1 H45 ? bmse000317 5 4 2 ? ? 109.36 ? ? ? 1 1 1 C25 ? bmse000317 5 5 1 ? ? 4.162 ? ? ? 1 1 1 H38 ? bmse000317 5 5 2 ? ? 71.744 ? ? ? 1 1 1 C20 ? bmse000317 5 6 1 ? ? 3.094 ? ? ? 1 1 1 H27 ? bmse000317 5 6 2 ? ? 56.366 ? ? ? 1 1 1 C9 ? bmse000317 5 7 1 ? ? 2.57 ? ? ? 1 1 1 H28 ? bmse000317 5 7 2 ? ? 57.2225 ? ? ? 1 1 1 C11 ? bmse000317 5 8 1 ? ? 2.283 ? ? ? 1 1 1 H31 ? bmse000317 5 8 1 ? ? 2.283 ? ? ? 1 1 1 H32 ? bmse000317 5 8 2 ? ? 45.5793 ? ? ? 1 1 1 C15 ? bmse000317 5 9 1 ? ? 2.283 ? ? ? 1 1 1 H26 ? bmse000317 5 9 2 ? ? 52.6367 ? ? ? 1 1 1 C8 ? bmse000317 5 10 1 ? ? 1.927 ? ? ? 1 1 1 H29 "ambiguity with 30" bmse000317 5 10 2 ? ? 46.781 ? ? ? 1 1 1 C12 ? bmse000317 5 11 1 ? ? 1.719 ? ? ? 1 1 1 H29 "ambiguity with 29" bmse000317 5 11 2 ? ? 46.781 ? ? ? 1 1 1 C12 ? bmse000317 5 12 1 ? ? 1.971 ? ? ? 1 1 1 H35 "ambiguity with 36" bmse000317 5 12 2 ? ? 40.506 ? ? ? 1 1 1 C17 ? bmse000317 5 13 1 ? ? 1.79 ? ? ? 1 1 1 H36 "ambiguity with 35" bmse000317 5 13 2 ? ? 40.506 ? ? ? 1 1 1 C17 ? bmse000317 5 13 1 ? ? 1.79 ? ? ? 1 1 1 H33 ? bmse000317 5 13 1 ? ? 1.79 ? ? ? 1 1 1 H34 ? bmse000317 5 13 2 ? ? 19.206 ? ? ? 1 1 1 C16 ? bmse000317 5 13 1 ? ? 1.225 ? ? ? 1 1 1 H39 ? bmse000317 5 13 1 ? ? 1.225 ? ? ? 1 1 1 H40 ? bmse000317 5 13 1 ? ? 1.225 ? ? ? 1 1 1 H41 ? bmse000317 5 13 2 ? ? 16.4266 ? ? ? 1 1 1 C23 ? bmse000317 5 stop_ save_