data_bmse000846 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000846 _Entry.Title phthalic_acid_diethyl_ester _Entry.Version_type update _Entry.Submission_date 2011-10-31 _Entry.Accession_date 2011-10-31 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2011-11-01 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1.1.7 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name phthalic_acid_diethyl_ester loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Francisca Jofre ? ? ? bmse000846 2 Mark Anderson ? E. ? bmse000846 3 John Markley ? L. ? bmse000846 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics "National Magnetic Facility at Madison" NMRFAM bmse000846 2 metabolomics "Biological Magnetic Resonance Bank" BMRB bmse000846 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000846 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 12 bmse000846 "1H chemical shifts" 14 bmse000846 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2011-11-01 2011-11-01 original BMRB "Original spectra from MMC" bmse000846 2 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000846 3 2012-01-27 2012-01-27 update BMRB "removed existing spectral peaks" bmse000846 4 2012-01-27 2012-01-27 update BMRB "Updating or adding transitions and assignments - again" bmse000846 5 2012-07-12 2012-07-12 update BMRB "Added 1H_2 to experiments" bmse000846 6 2012-07-24 2012-07-24 update BMRB "Fixed potential erros in assigned chemical shifts" bmse000846 7 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 126596886 to database loop" bmse000846 8 2012-09-18 2012-09-18 update BMRB "Fixed bad reference concentrations in sample loops" bmse000846 9 2012-09-18 2012-09-18 update BMRB "Fixed bad reference concentrations in sample loops" bmse000846 10 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000846 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000846 _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. ? bmse000846 1 2 T. Barrett T. ? ? bmse000846 1 3 D. Benson D. A. ? bmse000846 1 4 S. Bryant S. H. ? bmse000846 1 5 K. Canese K. ? ? bmse000846 1 6 V. Chetvenin V. ? ? bmse000846 1 7 D. Church D. M. ? bmse000846 1 8 M. DiCuccio M. ? ? bmse000846 1 9 R. Edgar R. ? ? bmse000846 1 10 S. Federhen S. ? ? bmse000846 1 11 L. Geer L. Y. ? bmse000846 1 12 W. Helmberg W. ? ? bmse000846 1 13 Y. Kapustin Y. ? ? bmse000846 1 14 D. Kenton D. L. ? bmse000846 1 15 O. Khovayko O. ? ? bmse000846 1 16 D. Lipman D. J. ? bmse000846 1 17 T. Madden T. L. ? bmse000846 1 18 D. Maglott D. R. ? bmse000846 1 19 J. Ostell J. ? ? bmse000846 1 20 K. Pruitt K. D. ? bmse000846 1 21 G. Schuler G. D. ? bmse000846 1 22 L. Schriml L. M. ? bmse000846 1 23 E. Sequeira E. ? ? bmse000846 1 24 S. Sherry S. T. ? bmse000846 1 25 K. Sirotkin K. ? ? bmse000846 1 26 A. Souvorov A. ? ? bmse000846 1 27 G. Starchenko G. ? ? bmse000846 1 28 T. Suzek T. O. ? bmse000846 1 29 R. Tatusov R. ? ? bmse000846 1 30 T. Tatusova T. A. ? bmse000846 1 31 L. Bagner L. ? ? bmse000846 1 32 E. Yaschenko E. ? ? bmse000846 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000846 _Assembly.ID 1 _Assembly.Name 'Phthalic acid diethyl ester' _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 "Phthalic acid diethyl ester" 1 $Phthalic-acid-diethyl-ester yes native no no ? ? ? bmse000846 1 stop_ save_ save_Phthalic-acid-diethyl-ester _Entity.Sf_category entity _Entity.Sf_framecode Phthalic-acid-diethyl-ester _Entity.Entry_ID bmse000846 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name 'Phthalic acid diethyl ester' _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 bmse000846 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 bmse000846 _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 $Phthalic-acid-diethyl-ester . . . . "not applicable" . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000846 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 bmse000846 _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 $Phthalic-acid-diethyl-ester . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000846 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000846 _Chem_comp.ID 1 _Chem_comp.Name 'Phthalic acid diethyl ester' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000846 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3 ; _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 yes _Chem_comp.Formula 'C12 H14 O4' _Chem_comp.Formula_weight 222.23716 _Chem_comp.Formula_mono_iso_wt_nat 222.0892089378 _Chem_comp.Formula_mono_iso_wt_13C 234.1294669914 _Chem_comp.Formula_mono_iso_wt_15N 222.0892089378 _Chem_comp.Formula_mono_iso_wt_13C_15N 234.1294669914 _Chem_comp.Image_file_name standards/phthalic_acid_diethyl_ester/lit/6781.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/phthalic_acid_diethyl_ester/lit/6781.mol _Chem_comp.Struct_file_format MDL _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 "Phthalic acid, diethyl ester" synonym bmse000846 1 "Diethyl phthalate" synonym bmse000846 1 "Diethyl o-phthalate" synonym bmse000846 1 "diethyl benzene-1,2-dicarboxylate" synonym bmse000846 1 "Unimoll DA" synonym bmse000846 1 "Diethyl o-phenylenediacetate" synonym bmse000846 1 "Diethyl 1,2-benzenedicarboxylate" synonym bmse000846 1 Solvanol synonym bmse000846 1 Phthalol synonym bmse000846 1 "o-Benzenedicarboxylic acid diethyl ester" synonym bmse000846 1 "1,2-benzenedicarboxylic acid, diethyl ester" synonym bmse000846 1 "Phthalic acid diethyl ester" synonym bmse000846 1 "Ethyl phthalate" synonym bmse000846 1 "1,2-Benzenedicarboxylic acid, di-C4-13-alkyl esters" synonym bmse000846 1 Anozol synonym bmse000846 1 "Placidol E" synonym bmse000846 1 "Diethylester kyseliny ftalove" synonym bmse000846 1 "1,2-Benzenedicarboxylic acid, diethyl ester" synonym bmse000846 1 "Diethyl phthalate (NF)" synonym bmse000846 1 o-Bis(ethoxycarbonyl)benzene synonym bmse000846 1 "Estol 1550" synonym bmse000846 1 "1,2-Benzenedicarboxylic acid, 1,2-diethyl ester" synonym bmse000846 1 "Di-n-ethyl phthalate" synonym bmse000846 1 Neantine synonym bmse000846 1 "diethyl phthalate" synonym bmse000846 1 "1,2-Benzenedicarboxylic acid diethyl ester" synonym bmse000846 1 "1,2-Diethyl phthalate" synonym bmse000846 1 DEP synonym bmse000846 1 "Palatinol A" synonym bmse000846 1 Phthalsaeurediaethylester synonym bmse000846 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 "diethyl benzene-1,2-dicarboxylate" PUBCHEM_IUPAC_NAME bmse000846 1 "benzene-1,2-dicarboxylic acid diethyl ester" PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000846 1 "diethyl benzene-1,2-dicarboxylate" PUBCHEM_IUPAC_OPENEYE_NAME bmse000846 1 "benzene-1,2-dicarboxylic acid diethyl ester" PUBCHEM_IUPAC_CAS_NAME bmse000846 1 "diethyl benzene-1,2-dicarboxylate" PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000846 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CCOC(=O)C1=CC=CC=C1C(=O)OCC bmse000846 1 isomeric CCOC(=O)C1=CC=CC=C1C(=O)OCC bmse000846 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 ? ? ? ? 3.7320 -1.0000 bmse000846 1 O2 O ? ? ? ? 7.1962 1.0000 bmse000846 1 O3 O ? ? ? ? 4.5981 0.5000 bmse000846 1 O4 O ? ? ? ? 5.4641 1.0000 bmse000846 1 C5 C ? ? ? ? 6.3301 -0.5000 bmse000846 1 C6 C ? ? ? ? 5.4641 -1.0000 bmse000846 1 C7 C ? ? ? ? 5.4641 -2.0000 bmse000846 1 C8 C ? ? ? ? 7.1962 -1.0000 bmse000846 1 C9 C ? ? ? ? 6.3301 0.5000 bmse000846 1 C10 C ? ? ? ? 4.5981 -0.5000 bmse000846 1 C11 C ? ? ? ? 6.3301 -2.5000 bmse000846 1 C12 C ? ? ? ? 7.1962 -2.0000 bmse000846 1 C13 C ? ? ? ? 2.8660 -0.5000 bmse000846 1 C14 C ? ? ? ? 7.1962 2.0000 bmse000846 1 C15 C ? ? ? ? 2.0000 -1.0000 bmse000846 1 C16 C ? ? ? ? 8.0622 2.5000 bmse000846 1 H17 H ? ? ? ? 7.7331 -0.6900 bmse000846 1 H18 H ? ? ? ? 4.9272 -2.3100 bmse000846 1 H19 H ? ? ? ? 7.7331 -2.3100 bmse000846 1 H20 H ? ? ? ? 6.3301 -3.1200 bmse000846 1 H21 H ? ? ? ? 3.2646 -0.0251 bmse000846 1 H22 H ? ? ? ? 2.4675 -0.0251 bmse000846 1 H23 H ? ? ? ? 6.9841 2.5826 bmse000846 1 H24 H ? ? ? ? 6.5856 1.8923 bmse000846 1 H25 H ? ? ? ? 1.6900 -0.4631 bmse000846 1 H26 H ? ? ? ? 1.4631 -1.3100 bmse000846 1 H27 H ? ? ? ? 2.3100 -1.5369 bmse000846 1 H28 H ? ? ? ? 8.3722 1.9631 bmse000846 1 H29 H ? ? ? ? 8.5991 2.8100 bmse000846 1 H30 H ? ? ? ? 7.7522 3.0369 bmse000846 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 ? bmse000846 1 O2 O2 ? bmse000846 1 O3 O3 ? bmse000846 1 O4 O4 ? bmse000846 1 C5 C5 ? bmse000846 1 C6 C6 ? bmse000846 1 C7 C7 ? bmse000846 1 C8 C8 ? bmse000846 1 C9 C9 ? bmse000846 1 C10 C10 ? bmse000846 1 C11 C11 ? bmse000846 1 C12 C12 ? bmse000846 1 C13 C13 ? bmse000846 1 C14 C14 ? bmse000846 1 C15 C15 ? bmse000846 1 C16 C16 ? bmse000846 1 H17 H17 ? bmse000846 1 H18 H18 ? bmse000846 1 H19 H19 ? bmse000846 1 H20 H20 ? bmse000846 1 H21 H21 ? bmse000846 1 H22 H22 ? bmse000846 1 H23 H23 ? bmse000846 1 H24 H24 ? bmse000846 1 H25 H25 ? bmse000846 1 H26 H26 ? bmse000846 1 H27 H27 ? bmse000846 1 H28 H28 ? bmse000846 1 H29 H29 ? bmse000846 1 H30 H30 ? bmse000846 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 O1 C10 ? bmse000846 1 2 covalent SING O1 C13 ? bmse000846 1 3 covalent SING O2 C9 ? bmse000846 1 4 covalent SING O2 C14 ? bmse000846 1 5 covalent DOUB O3 C10 ? bmse000846 1 6 covalent DOUB O4 C9 ? bmse000846 1 7 covalent SING C5 C6 ? bmse000846 1 8 covalent DOUB C5 C8 ? bmse000846 1 9 covalent SING C5 C9 ? bmse000846 1 10 covalent DOUB C6 C7 ? bmse000846 1 11 covalent SING C6 C10 ? bmse000846 1 12 covalent SING C7 C11 ? bmse000846 1 13 covalent SING C7 H18 ? bmse000846 1 14 covalent SING C8 C12 ? bmse000846 1 15 covalent SING C8 H17 ? bmse000846 1 16 covalent DOUB C11 C12 ? bmse000846 1 17 covalent SING C11 H20 ? bmse000846 1 18 covalent SING C12 H19 ? bmse000846 1 19 covalent SING C13 C15 ? bmse000846 1 20 covalent SING C13 H21 ? bmse000846 1 21 covalent SING C13 H22 ? bmse000846 1 22 covalent SING C14 C16 ? bmse000846 1 23 covalent SING C14 H23 ? bmse000846 1 24 covalent SING C14 H24 ? bmse000846 1 25 covalent SING C15 H25 ? bmse000846 1 26 covalent SING C15 H26 ? bmse000846 1 27 covalent SING C15 H27 ? bmse000846 1 28 covalent SING C16 H28 ? bmse000846 1 29 covalent SING C16 H29 ? bmse000846 1 30 covalent SING C16 H30 ? bmse000846 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 126596886 sid ? "Phthalic acid diethyl ester" ? "matching entry" ? bmse000846 1 yes PubChem 6781 cid ? "Phthalic acid diethyl ester" ? "matching entry" ? bmse000846 1 yes CAS 84-66-2 ? ? "Phthalic acid diethyl ester" ? "matching entry" ? bmse000846 1 yes PubChem 149772 sid ? "Phthalic acid diethyl ester" ? "matching entry" ? bmse000846 1 yes MMCD cq_07985 ? ? "Phthalic acid diethyl ester" ? "matching entry" ? bmse000846 1 no PubChem 689489 sid ? "Phthalic acid diethyl ester" ? "matching entry" ? bmse000846 1 no PubChem 11533730 sid ? "Phthalic acid diethyl ester" ? "matching entry" ? bmse000846 1 no PubChem 17397892 sid ? "Phthalic acid diethyl ester" ? "matching entry" ? bmse000846 1 no PubChem 7846987 sid ? "Phthalic acid diethyl ester" ? "matching entry" ? bmse000846 1 no PubChem 57244136 sid ? "Phthalic acid diethyl ester" ? "matching entry" ? bmse000846 1 no PubChem 587794 sid ? "Phthalic acid diethyl ester" ? "matching entry" ? bmse000846 1 no PubChem 12016076 sid ? "Phthalic acid diethyl ester" ? "matching entry" ? bmse000846 1 no PubChem 103520219 sid ? "Phthalic acid diethyl ester" ? "matching entry" ? bmse000846 1 no PubChem 31529812 sid ? "Phthalic acid diethyl ester" ? "matching entry" ? bmse000846 1 no PubChem 48425061 sid ? "Phthalic acid diethyl ester" ? "matching entry" ? bmse000846 1 no "CAS Registry" 68988-18-1 "registry number" ? "Phthalic acid diethyl ester" ? "matching entry" ? bmse000846 1 no "CAS Registry" 84-66-2 "registry number" ? "Phthalic acid diethyl ester" ? "matching entry" ? bmse000846 1 no "EPA DSSTox" 39219 ? ? "Phthalic acid diethyl ester" ? "matching entry" ? bmse000846 1 no ChEBI CHEBI:34698 ? ? "Phthalic acid diethyl ester" ? "matching entry" ? bmse000846 1 no HSDB 926 ? ? "Phthalic acid diethyl ester" ? "matching entry" ? bmse000846 1 no ZINC ZINC00001287 ? ? "Phthalic acid diethyl ester" ? "matching entry" ? bmse000846 1 no ChemIDplus 068988181 ? ? "Phthalic acid diethyl ester" ? "matching entry" ? bmse000846 1 no ChEMBL CHEMBL388558 ? ? "Phthalic acid diethyl ester" ? "matching entry" ? bmse000846 1 no ChemSpider 13924934 ? ? "Phthalic acid diethyl ester" ? "matching entry" ? bmse000846 1 no EINECS 201-550-6 ? ? "Phthalic acid diethyl ester" ? "matching entry" ? bmse000846 1 no CCRIS 2675 ? ? "Phthalic acid diethyl ester" ? "matching entry" ? bmse000846 1 no NMRShiftDB 10008631 ? ? "Phthalic acid diethyl ester" ? "matching entry" ? bmse000846 1 no KEGG C14175 "compound ID" ? "Phthalic acid diethyl ester" ? "matching entry" ? bmse000846 1 no "Beilstein Handbook Reference" 4-09-00-03172 ? ? "Phthalic acid diethyl ester" ? "matching entry" ? bmse000846 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 bmse000846 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000846 _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 "Phthalic acid diethyl ester" "natural abundance" 1 $Phthalic-acid-diethyl-ester ? Solute 100 ? ? mM ? aldrich "Phthalic acid diethyl ester" ? bmse000846 1 2 CDCl3 ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000846 1 3 TMS ? ? ? ? Reference 0.05 ? ? mM ? ? ? ? bmse000846 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000846 _Sample.ID 2 _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 "Phthalic acid diethyl ester" "natural abundance" 1 $Phthalic-acid-diethyl-ester ? Solute 2 ? ? mM ? aldrich "Phthalic acid diethyl ester" ? bmse000846 2 2 CDCl3 ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000846 2 3 TMS ? ? ? ? Reference 0.001 ? ? mM ? ? ? ? bmse000846 2 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 bmse000846 _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 n/a ? pH bmse000846 1 temperature 298 ? K bmse000846 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000846 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000846 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000846 1 Processing bmse000846 1 "Data analysis" bmse000846 1 "Peak picking" bmse000846 1 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000846 _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 bmse000846 _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, 2.0 mM" yes ? ? 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000846 1 2 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000846 1 3 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000846 1 4 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000846 1 5 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000846 1 6 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000846 1 7 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000846 1 8 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000846 1 9 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000846 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/phthalic_acid_diethyl_ester/nmr/bmse000846/1H_2/ "Time-domain (raw spectral data)" ? bmse000846 1 1 standards/phthalic_acid_diethyl_ester/nmr/bmse000846/spectra_png/1H_2/00.png "Spectral image" ? bmse000846 1 1 standards/phthalic_acid_diethyl_ester/nmr/bmse000846/spectra_png/1H_2/01.png "Spectral image" ? bmse000846 1 1 standards/phthalic_acid_diethyl_ester/nmr/bmse000846/spectra_png/1H_2/02.png "Spectral image" ? bmse000846 1 2 standards/phthalic_acid_diethyl_ester/nmr/bmse000846/1H/ "Time-domain (raw spectral data)" ? bmse000846 1 2 standards/phthalic_acid_diethyl_ester/nmr/bmse000846/spectra_png/1H/00.png "Spectral image" ? bmse000846 1 2 standards/phthalic_acid_diethyl_ester/nmr/bmse000846/spectra_png/1H/01.png "Spectral image" ? bmse000846 1 2 standards/phthalic_acid_diethyl_ester/nmr/bmse000846/spectra_png/1H/02.png "Spectral image" ? bmse000846 1 3 standards/phthalic_acid_diethyl_ester/nmr/bmse000846/HH_TOCSY/ "Time-domain (raw spectral data)" ? bmse000846 1 3 standards/phthalic_acid_diethyl_ester/nmr/bmse000846/spectra_png/HH_TOCSY/00.png "Spectral image" ? bmse000846 1 3 standards/phthalic_acid_diethyl_ester/nmr/bmse000846/spectra_png/HH_TOCSY/01.png "Spectral image" ? bmse000846 1 4 standards/phthalic_acid_diethyl_ester/nmr/bmse000846/13C/ "Time-domain (raw spectral data)" ? bmse000846 1 4 standards/phthalic_acid_diethyl_ester/nmr/bmse000846/spectra_png/13C/00.png "Spectral image" ? bmse000846 1 4 standards/phthalic_acid_diethyl_ester/nmr/bmse000846/spectra_png/13C/01.png "Spectral image" ? bmse000846 1 4 standards/phthalic_acid_diethyl_ester/nmr/bmse000846/spectra_png/13C/02.png "Spectral image" ? bmse000846 1 5 standards/phthalic_acid_diethyl_ester/nmr/bmse000846/DEPT_90/ "Time-domain (raw spectral data)" ? bmse000846 1 5 standards/phthalic_acid_diethyl_ester/nmr/bmse000846/spectra_png/DEPT_90/00.png "Spectral image" ? bmse000846 1 5 standards/phthalic_acid_diethyl_ester/nmr/bmse000846/spectra_png/DEPT_90/01.png "Spectral image" ? bmse000846 1 6 standards/phthalic_acid_diethyl_ester/nmr/bmse000846/DEPT_135/ "Time-domain (raw spectral data)" ? bmse000846 1 6 standards/phthalic_acid_diethyl_ester/nmr/bmse000846/spectra_png/DEPT_135/00.png "Spectral image" ? bmse000846 1 6 standards/phthalic_acid_diethyl_ester/nmr/bmse000846/spectra_png/DEPT_135/01.png "Spectral image" ? bmse000846 1 7 standards/phthalic_acid_diethyl_ester/nmr/bmse000846/1H_13C_HSQC/ "Time-domain (raw spectral data)" ? bmse000846 1 7 standards/phthalic_acid_diethyl_ester/nmr/bmse000846/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse000846 1 7 standards/phthalic_acid_diethyl_ester/nmr/bmse000846/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse000846 1 7 standards/phthalic_acid_diethyl_ester/nmr/bmse000846/spectra_png/1H_13C_HSQC/02.png "Spectral image" ? bmse000846 1 8 standards/phthalic_acid_diethyl_ester/nmr/bmse000846/1H_13C_HMBC/ "Time-domain (raw spectral data)" ? bmse000846 1 8 standards/phthalic_acid_diethyl_ester/nmr/bmse000846/spectra_png/1H_13C_HMBC/00.png "Spectral image" ? bmse000846 1 8 standards/phthalic_acid_diethyl_ester/nmr/bmse000846/spectra_png/1H_13C_HMBC/01.png "Spectral image" ? bmse000846 1 8 standards/phthalic_acid_diethyl_ester/nmr/bmse000846/spectra_png/1H_13C_HMBC/02.png "Spectral image" ? bmse000846 1 9 standards/phthalic_acid_diethyl_ester/nmr/bmse000846/HH_COSY/ "Time-domain (raw spectral data)" ? bmse000846 1 9 standards/phthalic_acid_diethyl_ester/nmr/bmse000846/spectra_png/HH_COSY/00.png "Spectral image" ? bmse000846 1 9 standards/phthalic_acid_diethyl_ester/nmr/bmse000846/spectra_png/HH_COSY/01.png "Spectral image" ? bmse000846 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 bmse000846 _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 TMS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000846 1 C 13 TMS "methyl carbons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000846 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 bmse000846 _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.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, 2.0 mM" 1 $sample_1 bmse000846 1 2 "1D 1H" 1 $sample_1 bmse000846 1 3 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000846 1 4 "1D 13C" 1 $sample_1 bmse000846 1 5 "1D DEPT90" 1 $sample_1 bmse000846 1 6 "1D DEPT135" 1 $sample_1 bmse000846 1 7 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000846 1 8 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000846 1 9 "2D [1H,1H]-COSY" 1 $sample_1 bmse000846 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_1 ? ? bmse000846 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 C5 C 13 132.220 ? ? 1 ? ? ? C5 ? bmse000846 1 2 1 1 1 C6 C 13 132.220 ? ? 1 ? ? ? C6 ? bmse000846 1 3 1 1 1 C7 C 13 128.865 ? ? 1 ? ? ? C7 ? bmse000846 1 4 1 1 1 C8 C 13 128.865 ? ? 1 ? ? ? C8 ? bmse000846 1 5 1 1 1 C9 C 13 167.687 ? ? 1 ? ? ? C9 ? bmse000846 1 6 1 1 1 C10 C 13 167.687 ? ? 1 ? ? ? C10 ? bmse000846 1 7 1 1 1 C11 C 13 130.984 ? ? 1 ? ? ? C11 ? bmse000846 1 8 1 1 1 C12 C 13 130.984 ? ? 1 ? ? ? C12 ? bmse000846 1 9 1 1 1 C13 C 13 61.666 ? ? 1 ? ? ? C13 ? bmse000846 1 10 1 1 1 C14 C 13 61.666 ? ? 1 ? ? ? C14 ? bmse000846 1 11 1 1 1 C15 C 13 14.130 ? ? 1 ? ? ? C15 ? bmse000846 1 12 1 1 1 C16 C 13 14.130 ? ? 1 ? ? ? C16 ? bmse000846 1 13 1 1 1 H17 H 1 7.728 ? ? 1 ? ? ? H17 ? bmse000846 1 14 1 1 1 H18 H 1 7.728 ? ? 1 ? ? ? H18 ? bmse000846 1 15 1 1 1 H19 H 1 7.534 ? ? 1 ? ? ? H19 ? bmse000846 1 16 1 1 1 H20 H 1 7.534 ? ? 1 ? ? ? H20 ? bmse000846 1 17 1 1 1 H21 H 1 4.373 ? ? 1 ? ? ? H21 ? bmse000846 1 18 1 1 1 H22 H 1 4.373 ? ? 1 ? ? ? H22 ? bmse000846 1 19 1 1 1 H23 H 1 4.373 ? ? 1 ? ? ? H23 ? bmse000846 1 20 1 1 1 H24 H 1 4.373 ? ? 1 ? ? ? H24 ? bmse000846 1 21 1 1 1 H25 H 1 1.373 ? ? 1 ? ? ? H25 ? bmse000846 1 22 1 1 1 H26 H 1 1.373 ? ? 1 ? ? ? H26 ? bmse000846 1 23 1 1 1 H27 H 1 1.373 ? ? 1 ? ? ? H27 ? bmse000846 1 24 1 1 1 H28 H 1 1.373 ? ? 1 ? ? ? H28 ? bmse000846 1 25 1 1 1 H29 H 1 1.373 ? ? 1 ? ? ? H29 ? bmse000846 1 26 1 1 1 H30 H 1 1.373 ? ? 1 ? ? ? H30 ? bmse000846 1 stop_ save_ save_spectral_peak_1H_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_2 _Spectral_peak_list.Entry_ID bmse000846 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _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, 2.0 mM' _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" ? 8012.82051282051 ? ? bmse000846 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 1 $software_1 ? ? bmse000846 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 ? ? bmse000846 1 2 ? ? bmse000846 1 3 ? ? bmse000846 1 4 ? ? bmse000846 1 5 ? ? bmse000846 1 6 ? ? bmse000846 1 7 ? ? bmse000846 1 8 ? ? bmse000846 1 9 ? ? bmse000846 1 10 ? ? bmse000846 1 11 ? ? bmse000846 1 12 ? ? bmse000846 1 13 ? ? bmse000846 1 14 ? ? bmse000846 1 15 ? ? bmse000846 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 0.42 ? Height bmse000846 1 2 0.41 ? Height bmse000846 1 3 0.41 ? Height bmse000846 1 4 0.50 ? Height bmse000846 1 5 0.56 ? Height bmse000846 1 6 0.48 ? Height bmse000846 1 7 0.46 ? Height bmse000846 1 8 0.47 ? Height bmse000846 1 9 0.46 ? Height bmse000846 1 10 1.39 ? Height bmse000846 1 11 1.40 ? Height bmse000846 1 12 0.47 ? Height bmse000846 1 13 1.65 ? Height bmse000846 1 14 3.31 ? Height bmse000846 1 15 1.62 ? Height bmse000846 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 7.7377 ? bmse000846 1 2 1 7.7311 ? bmse000846 1 3 1 7.7264 ? bmse000846 1 4 1 7.7197 ? bmse000846 1 5 1 7.5462 ? bmse000846 1 6 1 7.5396 ? bmse000846 1 7 1 7.5348 ? bmse000846 1 8 1 7.5282 ? bmse000846 1 9 1 4.3944 ? bmse000846 1 10 1 4.3801 ? bmse000846 1 11 1 4.3658 ? bmse000846 1 12 1 4.3515 ? bmse000846 1 13 1 1.3885 ? bmse000846 1 14 1 1.3742 ? bmse000846 1 15 1 1.3599 ? bmse000846 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 bmse000846 _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 2 _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" ? 6493.50649350649 ? ? bmse000846 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 1 $software_1 ? ? bmse000846 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000846 2 2 ? ? bmse000846 2 3 ? ? bmse000846 2 4 ? ? bmse000846 2 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 2 0.5 integration bmse000846 2 2 2 0.5 integration bmse000846 2 3 4 0.5 integration bmse000846 2 4 7 0.5 integration bmse000846 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.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.728 ? ? ? m bmse000846 2 2 1 7.534 ? ? ? m bmse000846 2 3 1 4.373 ? ? ? q bmse000846 2 4 1 1.373 ? ? ? t bmse000846 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_assembly_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 ? ? 7.728 ? ? ? 1 1 1 1 H17 ? bmse000846 2 1 1 ? ? 7.728 ? ? ? 1 1 1 1 H18 ? bmse000846 2 2 1 ? ? 7.534 ? ? ? 1 1 1 1 H19 ? bmse000846 2 2 1 ? ? 7.534 ? ? ? 1 1 1 1 H20 ? bmse000846 2 3 1 ? ? 4.373 ? ? ? 1 1 1 1 H21 ? bmse000846 2 3 1 ? ? 4.373 ? ? ? 1 1 1 1 H22 ? bmse000846 2 3 1 ? ? 4.373 ? ? ? 1 1 1 1 H23 ? bmse000846 2 3 1 ? ? 4.373 ? ? ? 1 1 1 1 H24 ? bmse000846 2 4 1 ? ? 1.373 ? ? ? 1 1 1 1 H25 ? bmse000846 2 4 1 ? ? 1.373 ? ? ? 1 1 1 1 H26 ? bmse000846 2 4 1 ? ? 1.373 ? ? ? 1 1 1 1 H27 ? bmse000846 2 4 1 ? ? 1.373 ? ? ? 1 1 1 1 H28 ? bmse000846 2 4 1 ? ? 1.373 ? ? ? 1 1 1 1 H29 ? bmse000846 2 4 1 ? ? 1.373 ? ? ? 1 1 1 1 H30 ? bmse000846 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 ? ? bmse000846 2 2 ? ? bmse000846 2 3 ? ? bmse000846 2 4 ? ? bmse000846 2 5 ? ? bmse000846 2 6 ? ? bmse000846 2 7 ? ? bmse000846 2 8 ? ? bmse000846 2 9 ? ? bmse000846 2 10 ? ? bmse000846 2 11 ? ? bmse000846 2 12 ? ? bmse000846 2 13 ? ? bmse000846 2 14 ? ? bmse000846 2 15 ? ? bmse000846 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 83602120 ? Height bmse000846 2 2 86934744 ? Height bmse000846 2 3 90439624 ? Height bmse000846 2 4 103589408 ? Height bmse000846 2 5 114322680 ? Height bmse000846 2 6 102328792 ? Height bmse000846 2 7 99520408 ? Height bmse000846 2 8 90021536 ? Height bmse000846 2 9 84234448 ? Height bmse000846 2 10 249652528 ? Height bmse000846 2 11 258378784 ? Height bmse000846 2 12 89387544 ? Height bmse000846 2 13 322044928 ? Height bmse000846 2 14 640726528 ? Height bmse000846 2 15 320152800 ? Height bmse000846 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 7.736 ? bmse000846 2 2 1 7.730 ? bmse000846 2 3 1 7.725 ? bmse000846 2 4 1 7.718 ? bmse000846 2 5 1 7.543 ? bmse000846 2 6 1 7.537 ? bmse000846 2 7 1 7.532 ? bmse000846 2 8 1 7.525 ? bmse000846 2 9 1 4.393 ? bmse000846 2 10 1 4.378 ? bmse000846 2 11 1 4.364 ? bmse000846 2 12 1 4.350 ? bmse000846 2 13 1 1.387 ? bmse000846 2 14 1 1.372 ? bmse000846 2 15 1 1.358 ? bmse000846 2 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 bmse000846 _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 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" ? 29761.9047619048 ? ? bmse000846 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 1 $software_1 ? ? bmse000846 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000846 3 2 ? ? bmse000846 3 3 ? ? bmse000846 3 4 ? ? bmse000846 3 5 ? ? bmse000846 3 6 ? ? bmse000846 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.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 167.687 ? ? ? ? bmse000846 3 2 1 132.220 ? ? ? ? bmse000846 3 3 1 130.984 ? ? ? ? bmse000846 3 4 1 128.865 ? ? ? ? bmse000846 3 5 1 61.666 ? ? ? ? bmse000846 3 6 1 14.130 ? ? ? ? bmse000846 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_assembly_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 ? ? 167.687 ? ? ? 1 1 1 1 C10 ? bmse000846 3 1 1 ? ? 167.687 ? ? ? 1 1 1 1 C9 ? bmse000846 3 2 1 ? ? 132.220 ? ? ? 1 1 1 1 C5 ? bmse000846 3 2 1 ? ? 132.220 ? ? ? 1 1 1 1 C6 ? bmse000846 3 3 1 ? ? 130.984 ? ? ? 1 1 1 1 C11 ? bmse000846 3 3 1 ? ? 130.984 ? ? ? 1 1 1 1 C12 ? bmse000846 3 4 1 ? ? 128.865 ? ? ? 1 1 1 1 C7 ? bmse000846 3 4 1 ? ? 128.865 ? ? ? 1 1 1 1 C8 ? bmse000846 3 5 1 ? ? 61.666 ? ? ? 1 1 1 1 C13 ? bmse000846 3 5 1 ? ? 61.666 ? ? ? 1 1 1 1 C14 ? bmse000846 3 6 1 ? ? 14.130 ? ? ? 1 1 1 1 C15 ? bmse000846 3 6 1 ? ? 14.130 ? ? ? 1 1 1 1 C16 ? bmse000846 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000846 3 2 ? ? bmse000846 3 3 ? ? bmse000846 3 4 ? ? bmse000846 3 5 ? ? bmse000846 3 6 ? ? bmse000846 3 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 225809440 ? Height bmse000846 3 2 269523840 ? Height bmse000846 3 3 614752576 ? Height bmse000846 3 4 622650304 ? Height bmse000846 3 5 556703040 ? Height bmse000846 3 6 662210432 ? Height bmse000846 3 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 1 167.708 ? bmse000846 3 2 1 132.240 ? bmse000846 3 3 1 131.003 ? bmse000846 3 4 1 128.885 ? bmse000846 3 5 1 61.684 ? bmse000846 3 6 1 14.147 ? bmse000846 3 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 bmse000846 _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 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" ? 29761.9047619048 ? ? bmse000846 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 1 $software_1 ? ? bmse000846 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000846 4 2 ? ? bmse000846 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 1 130.984 ? ? ? ? bmse000846 4 2 1 128.864 ? ? ? ? bmse000846 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_assembly_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 ? ? 130.984 ? ? ? 1 1 1 1 C11 ? bmse000846 4 1 1 ? ? 130.984 ? ? ? 1 1 1 1 C12 ? bmse000846 4 2 1 ? ? 128.864 ? ? ? 1 1 1 1 C7 ? bmse000846 4 2 1 ? ? 128.864 ? ? ? 1 1 1 1 C8 ? bmse000846 4 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 bmse000846 _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 '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" ? 29761.9047619048 ? ? bmse000846 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 ? ? bmse000846 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000846 5 2 ? ? bmse000846 5 3 ? ? bmse000846 5 4 ? ? bmse000846 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.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 130.966 ? positive ? ? bmse000846 5 2 1 128.846 ? positive ? ? bmse000846 5 3 1 61.647 ? negative ? ? bmse000846 5 4 1 14.112 ? positive ? ? bmse000846 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_assembly_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 ? ? 130.966 ? ? ? 1 1 1 1 C11 ? bmse000846 5 1 1 ? ? 130.966 ? ? ? 1 1 1 1 C12 ? bmse000846 5 2 1 ? ? 128.846 ? ? ? 1 1 1 1 C7 ? bmse000846 5 2 1 ? ? 128.846 ? ? ? 1 1 1 1 C8 ? bmse000846 5 3 1 ? ? 61.647 ? ? ? 1 1 1 1 C13 ? bmse000846 5 3 1 ? ? 61.647 ? ? ? 1 1 1 1 C14 ? bmse000846 5 4 1 ? ? 14.112 ? ? ? 1 1 1 1 C15 ? bmse000846 5 4 1 ? ? 14.112 ? ? ? 1 1 1 1 C16 ? bmse000846 5 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000846 _Spectral_peak_list.ID 6 _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 7 _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" ? 6493.50649350649 ? ? bmse000846 6 2 C 13 "Full C" ? 18225.5360006456 ? ? bmse000846 6 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 ? ? bmse000846 6 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000846 6 2 ? ? bmse000846 6 3 ? ? bmse000846 6 4 ? ? bmse000846 6 5 ? ? bmse000846 6 6 ? ? bmse000846 6 7 ? ? bmse000846 6 8 ? ? bmse000846 6 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 7.532 ? ? ? 1JCH bmse000846 6 1 2 131.169 ? ? ? 1JCH bmse000846 6 2 1 7.723 ? ? ? 1JCH bmse000846 6 2 2 129.008 ? ? ? 1JCH bmse000846 6 3 1 4.367 ? ? ? 1JCH bmse000846 6 3 2 61.770 ? ? ? 1JCH bmse000846 6 4 1 1.370 ? ? ? 1JCH bmse000846 6 4 2 14.179 ? ? ? 1JCH bmse000846 6 5 1 7.722 ? ? ? LR bmse000846 6 5 2 131.079 ? ? ? LR bmse000846 6 6 1 7.533 ? ? ? LR bmse000846 6 6 2 128.982 ? ? ? LR bmse000846 6 7 1 1.367 ? ? ? LR bmse000846 6 7 2 61.680 ? ? ? LR bmse000846 6 8 1 4.372 ? ? ? LR bmse000846 6 8 2 14.190 ? ? ? LR bmse000846 6 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_assembly_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 ? ? 7.532 ? ? ? 1 1 1 1 H19 ? bmse000846 6 1 1 ? ? 7.532 ? ? ? 1 1 1 1 H20 ? bmse000846 6 1 2 ? ? 131.169 ? ? ? 1 1 1 1 C11 ? bmse000846 6 1 2 ? ? 131.169 ? ? ? 1 1 1 1 C12 ? bmse000846 6 2 1 ? ? 7.723 ? ? ? 1 1 1 1 H17 ? bmse000846 6 2 1 ? ? 7.723 ? ? ? 1 1 1 1 H18 ? bmse000846 6 2 2 ? ? 129.008 ? ? ? 1 1 1 1 C7 ? bmse000846 6 2 2 ? ? 129.008 ? ? ? 1 1 1 1 C8 ? bmse000846 6 3 1 ? ? 4.367 ? ? ? 1 1 1 1 H21 ? bmse000846 6 3 1 ? ? 4.367 ? ? ? 1 1 1 1 H22 ? bmse000846 6 3 1 ? ? 4.367 ? ? ? 1 1 1 1 H23 ? bmse000846 6 3 1 ? ? 4.367 ? ? ? 1 1 1 1 H24 ? bmse000846 6 3 2 ? ? 61.770 ? ? ? 1 1 1 1 C13 ? bmse000846 6 3 2 ? ? 61.770 ? ? ? 1 1 1 1 C14 ? bmse000846 6 4 1 ? ? 1.370 ? ? ? 1 1 1 1 H25 ? bmse000846 6 4 1 ? ? 1.370 ? ? ? 1 1 1 1 H26 ? bmse000846 6 4 1 ? ? 1.370 ? ? ? 1 1 1 1 H27 ? bmse000846 6 4 1 ? ? 1.370 ? ? ? 1 1 1 1 H28 ? bmse000846 6 4 1 ? ? 1.370 ? ? ? 1 1 1 1 H29 ? bmse000846 6 4 1 ? ? 1.370 ? ? ? 1 1 1 1 H30 ? bmse000846 6 4 2 ? ? 14.179 ? ? ? 1 1 1 1 C15 ? bmse000846 6 4 2 ? ? 14.179 ? ? ? 1 1 1 1 C16 ? bmse000846 6 5 1 ? ? 7.722 ? ? ? 1 1 1 1 H17 ? bmse000846 6 5 1 ? ? 7.722 ? ? ? 1 1 1 1 H18 ? bmse000846 6 5 2 ? ? 131.079 ? ? ? 1 1 1 1 C11 ? bmse000846 6 5 2 ? ? 131.079 ? ? ? 1 1 1 1 C12 ? bmse000846 6 6 1 ? ? 7.533 ? ? ? 1 1 1 1 H19 ? bmse000846 6 6 1 ? ? 7.533 ? ? ? 1 1 1 1 H20 ? bmse000846 6 6 2 ? ? 128.982 ? ? ? 1 1 1 1 C7 ? bmse000846 6 6 2 ? ? 128.982 ? ? ? 1 1 1 1 C8 ? bmse000846 6 7 1 ? ? 1.367 ? ? ? 1 1 1 1 H25 ? bmse000846 6 7 1 ? ? 1.367 ? ? ? 1 1 1 1 H26 ? bmse000846 6 7 1 ? ? 1.367 ? ? ? 1 1 1 1 H27 ? bmse000846 6 7 1 ? ? 1.367 ? ? ? 1 1 1 1 H28 ? bmse000846 6 7 1 ? ? 1.367 ? ? ? 1 1 1 1 H29 ? bmse000846 6 7 1 ? ? 1.367 ? ? ? 1 1 1 1 H30 ? bmse000846 6 7 2 ? ? 61.680 ? ? ? 1 1 1 1 C13 ? bmse000846 6 7 2 ? ? 61.680 ? ? ? 1 1 1 1 C14 ? bmse000846 6 8 1 ? ? 4.372 ? ? ? 1 1 1 1 H21 ? bmse000846 6 8 1 ? ? 4.372 ? ? ? 1 1 1 1 H22 ? bmse000846 6 8 1 ? ? 4.372 ? ? ? 1 1 1 1 H23 ? bmse000846 6 8 1 ? ? 4.372 ? ? ? 1 1 1 1 H24 ? bmse000846 6 8 2 ? ? 14.190 ? ? ? 1 1 1 1 C15 ? bmse000846 6 8 2 ? ? 14.190 ? ? ? 1 1 1 1 C16 ? bmse000846 6 stop_ save_ save_spectral_peak_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HMBC _Spectral_peak_list.Entry_ID bmse000846 _Spectral_peak_list.ID 7 _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 8 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HMBC' _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" ? 6493.50649350649 ? ? bmse000846 7 2 C 13 "Full C" ? 29664.5950108848 ? ? bmse000846 7 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 ? ? bmse000846 7 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000846 7 2 ? ? bmse000846 7 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 7.728 ? ? ? LR bmse000846 7 1 2 167.693 ? ? ? LR bmse000846 7 2 1 4.373 ? ? ? LR bmse000846 7 2 2 167.686 ? ? ? LR bmse000846 7 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_assembly_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 ? ? 7.728 ? ? ? 1 1 1 1 H17 ? bmse000846 7 1 1 ? ? 7.728 ? ? ? 1 1 1 1 H18 ? bmse000846 7 1 2 ? ? 167.693 ? ? ? 1 1 1 1 C10 ? bmse000846 7 1 2 ? ? 167.693 ? ? ? 1 1 1 1 C9 ? bmse000846 7 2 1 ? ? 4.373 ? ? ? 1 1 1 1 H21 ? bmse000846 7 2 1 ? ? 4.373 ? ? ? 1 1 1 1 H22 ? bmse000846 7 2 1 ? ? 4.373 ? ? ? 1 1 1 1 H23 ? bmse000846 7 2 1 ? ? 4.373 ? ? ? 1 1 1 1 H24 ? bmse000846 7 2 2 ? ? 167.686 ? ? ? 1 1 1 1 C10 ? bmse000846 7 2 2 ? ? 167.686 ? ? ? 1 1 1 1 C9 ? bmse000846 7 stop_ save_