data_bmse001156 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001156 _Entry.Title ; (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione ; _Entry.Type 'metabolite/natural product' _Entry.Version_type original _Entry.Submission_date 2016-02-16 _Entry.Accession_date 2016-02-17 _Entry.Last_release_date 2016-02-17 _Entry.Original_release_date 2016-02-17 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.92 _Entry.Original_NMR_STAR_version 3.1.1.92 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE001156 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 Maria Nesterova M. . . bmse001156 2 Lawrence Clos L. J. II bmse001156 3 Christopher Stancic C. . . bmse001156 4 Mark Anderson M. E. . bmse001156 5 John Markley J. L. . bmse001156 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 Resonance Facility at Madison' NMRFAM bmse001156 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse001156 spectral_peak_list 5 bmse001156 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 21 bmse001156 '1H chemical shifts' 18 bmse001156 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2016-02-17 . original BMRB . bmse001156 2 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001156 3 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001156 stop_ save_ ############### # Citations # ############### save_citation_pubchem _Citation.Sf_category citations _Citation.Sf_framecode citation_pubchem _Citation.Entry_ID bmse001156 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.DOI 10.1093/nar/gkl1031 _Citation.PubMed_ID 17170002 _Citation.Title ; Database resources of the National Center for Biotechnology Information ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic Acids Research' _Citation.Journal_volume 35 _Citation.Journal_issue 'Database issue' _Citation.Journal_ISSN 0305-1048 _Citation.Page_first D1 _Citation.Page_last D2 _Citation.Year 2007 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Entry_ID _Citation_author.Citation_ID 1 David Wheeler D. L. bmse001156 1 2 Tanya Barrett T. . bmse001156 1 3 Dennis Benson D. A. bmse001156 1 4 Stephen Bryant S. H. bmse001156 1 5 Kathi Canese K. . bmse001156 1 6 Vyacheslav Chetvenin V. . bmse001156 1 7 Deanna Church D. M. bmse001156 1 8 Michael DiCuccio M. . bmse001156 1 9 Ron Edgar R. . bmse001156 1 10 Scott Federhen S. . bmse001156 1 11 Lewis Geer L. Y. bmse001156 1 13 Yuri Kapustin Y. . bmse001156 1 14 Oleg Khovayko O. . bmse001156 1 15 David Landsman D. . bmse001156 1 16 David Lipman D. J. bmse001156 1 17 Thomas Madden T. L. bmse001156 1 18 Donna Maglott D. R. bmse001156 1 19 James Ostell J. . bmse001156 1 20 Vadim Miller V. . bmse001156 1 21 Kim Pruitt K. D. bmse001156 1 22 Gregory Schuler G. D. bmse001156 1 23 Edwin Sequeira E. . bmse001156 1 24 Steven Sherry S. T. bmse001156 1 25 Karl Sirotkin K. . bmse001156 1 26 Alexandre Souvorov A. . bmse001156 1 27 Grigory Starchenko G. . bmse001156 1 28 Roman Tatusov R. L. bmse001156 1 29 Tatiana Tatusova T. A. bmse001156 1 30 Lukas Wagner L. . bmse001156 1 31 Eugene Yaschenko E. . bmse001156 1 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001156 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.DOI 10.1007/s11306-012-0490-9 _Citation.PubMed_ID PMC3651530 _Citation.Title ; NMRbot: Python scripts enable high-throughput data collection on current Bruker BioSpin NMR spectrometers ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Metabolomics _Citation.Journal_name_full Metabolomics _Citation.Journal_volume 9 _Citation.Journal_issue 3 _Citation.Journal_ISSN 1573-3882 _Citation.Page_first 558 _Citation.Page_last 563 _Citation.Year 2013 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 Lawrence Clos L. J. II bmse001156 2 2 M Jofre M. F. . bmse001156 2 3 James Ellinger J. J. . bmse001156 2 4 William Westler W. M. . bmse001156 2 5 John Markley J. L. . bmse001156 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001156 _Assembly.ID 1 _Assembly.Name (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione _Assembly.Number_of_components 1 _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' 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.Entry_ID _Entity_assembly.Assembly_ID 1 (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione 1 $entity_1 yes native no no bmse001156 1 stop_ loop_ _Atom.Assembly_atom_ID _Atom.Entity_assembly_ID _Atom.Entity_ID _Atom.Comp_index_ID _Atom.Seq_ID _Atom.Comp_ID _Atom.Atom_ID _Atom.Type_symbol _Atom.Entry_ID _Atom.Assembly_ID 1 1 1 1 1 BMET001156 O26 O bmse001156 1 2 1 1 1 1 BMET001156 O27 O bmse001156 1 3 1 1 1 1 BMET001156 O24 O bmse001156 1 4 1 1 1 1 BMET001156 O25 O bmse001156 1 5 1 1 1 1 BMET001156 O22 O bmse001156 1 6 1 1 1 1 BMET001156 O23 O bmse001156 1 7 1 1 1 1 BMET001156 C14 C bmse001156 1 8 1 1 1 1 BMET001156 C15 C bmse001156 1 9 1 1 1 1 BMET001156 C13 C bmse001156 1 10 1 1 1 1 BMET001156 C11 C bmse001156 1 11 1 1 1 1 BMET001156 C12 C bmse001156 1 12 1 1 1 1 BMET001156 C20 C bmse001156 1 13 1 1 1 1 BMET001156 C21 C bmse001156 1 14 1 1 1 1 BMET001156 C5 C bmse001156 1 15 1 1 1 1 BMET001156 C6 C bmse001156 1 16 1 1 1 1 BMET001156 C3 C bmse001156 1 17 1 1 1 1 BMET001156 C4 C bmse001156 1 18 1 1 1 1 BMET001156 C18 C bmse001156 1 19 1 1 1 1 BMET001156 C19 C bmse001156 1 20 1 1 1 1 BMET001156 C16 C bmse001156 1 21 1 1 1 1 BMET001156 C17 C bmse001156 1 22 1 1 1 1 BMET001156 C9 C bmse001156 1 23 1 1 1 1 BMET001156 C10 C bmse001156 1 24 1 1 1 1 BMET001156 C8 C bmse001156 1 25 1 1 1 1 BMET001156 C7 C bmse001156 1 26 1 1 1 1 BMET001156 C1 C bmse001156 1 27 1 1 1 1 BMET001156 C2 C bmse001156 1 28 1 1 1 1 BMET001156 H46 H bmse001156 1 29 1 1 1 1 BMET001156 H47 H bmse001156 1 30 1 1 1 1 BMET001156 H44 H bmse001156 1 31 1 1 1 1 BMET001156 H45 H bmse001156 1 32 1 1 1 1 BMET001156 H42 H bmse001156 1 33 1 1 1 1 BMET001156 H43 H bmse001156 1 34 1 1 1 1 BMET001156 H36 H bmse001156 1 35 1 1 1 1 BMET001156 H37 H bmse001156 1 36 1 1 1 1 BMET001156 H34 H bmse001156 1 37 1 1 1 1 BMET001156 H35 H bmse001156 1 38 1 1 1 1 BMET001156 H40 H bmse001156 1 39 1 1 1 1 BMET001156 H41 H bmse001156 1 40 1 1 1 1 BMET001156 H39 H bmse001156 1 41 1 1 1 1 BMET001156 H38 H bmse001156 1 42 1 1 1 1 BMET001156 H29 H bmse001156 1 43 1 1 1 1 BMET001156 H28 H bmse001156 1 44 1 1 1 1 BMET001156 H30 H bmse001156 1 45 1 1 1 1 BMET001156 H32 H bmse001156 1 46 1 1 1 1 BMET001156 H31 H bmse001156 1 47 1 1 1 1 BMET001156 H33 H bmse001156 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001156 _Entity.ID 1 _Entity.Name (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione _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.Nonpolymer_comp_ID BMET001156 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Formula_weight 368.3799 loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 BMET001156 $chem_comp_1 bmse001156 1 stop_ save_ #################### # Natural source # #################### 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 bmse001156 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _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.Superkingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 na 'multiple natural sources' yes na na na na na bmse001156 1 stop_ save_ ######################### # Experimental source # ######################### 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 bmse001156 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 'chemical synthesis' bmse001156 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse001156 _Chem_comp.ID BMET001156 _Chem_comp.Provenance BMRB _Chem_comp.Name (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001156 _Chem_comp.Initial_date 2016-02-16 _Chem_comp.Number_atoms_all 47 _Chem_comp.Number_atoms_nh 27 _Chem_comp.InChI_code InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula C21H20O6 _Chem_comp.Formula_weight 368.3799 _Chem_comp.Formula_mono_iso_wt_nat 368.125988360001 _Chem_comp.Formula_mono_iso_wt_13C 389.196439958001 _Chem_comp.Formula_mono_iso_wt_15N 368.125988360001 _Chem_comp.Formula_mono_iso_wt_13C_15N 389.196439958001 _Chem_comp.Image_file_name bmse001156.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse001156.mol _Chem_comp.Struct_file_format mol loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID Curcumin name bmse001156 BMET001156 stop_ loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OC)O SMILES_CANONICAL PUBCHEM_OPENEYE na bmse001156 BMET001156 COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OC)O SMILES_ISOMERIC PUBCHEM_OPENEYE na bmse001156 BMET001156 COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O SMILES OpenBabel 2.3.2 bmse001156 BMET001156 COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O SMILES_CANONICAL OpenBabel 2.3.2 bmse001156 BMET001156 COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O SMILES_CANONICAL RDKit 2015.09.2 bmse001156 BMET001156 COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O SMILES_ISOMERIC RDKit 2015.09.2 bmse001156 BMET001156 InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3 INCHI OpenBabel 2.3.2 bmse001156 BMET001156 InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3 INCHI PUBCHEM_IUPAC na bmse001156 BMET001156 InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3 INCHI RDKit 2015.09.2 bmse001156 BMET001156 O(c1cc(C=CC(=O)CC(=O)C=Cc2cc(OC)c(O)cc2)ccc1O)C SMILES RDKit 2015.09.2 bmse001156 BMET001156 VFLDPWHFBUODDF-UHFFFAOYSA-N INCHI_KEY OpenBabel 2.3.2 bmse001156 BMET001156 VFLDPWHFBUODDF-UHFFFAOYSA-N INCHI_KEY PUBCHEM_IUPAC na bmse001156 BMET001156 VFLDPWHFBUODDF-UHFFFAOYSA-N INCHI_KEY RDKit 2015.09.2 bmse001156 BMET001156 InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3 INCHI ALATIS 1.0 bmse001156 BMET001156 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione 'SYSTEMATIC NAME' cactus.nci.nih.gov na bmse001156 BMET001156 1,7-bis(3-methoxy-4-oxidanyl-phenyl)hepta-1,6-diene-3,5-dione PUBCHEM_IUPAC_SYSTEMATIC_NAME na na bmse001156 BMET001156 1,7-bis(4-hydroxy-3-methoxy-phenyl)hepta-1,6-diene-3,5-dione PUBCHEM_IUPAC_OPENEYE_NAME na na bmse001156 BMET001156 1,7-bis(4-hydroxy-3-methoxy-phenyl)hepta-1,6-diene-3,5-dione PUBCHEM_IUPAC_TRADITIONAL_NAME na na bmse001156 BMET001156 1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione PUBCHEM_IUPAC_CAS_NAME na na bmse001156 BMET001156 1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione PUBCHEM_IUPAC_NAME na na bmse001156 BMET001156 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O26 O N 0 no 4.269 5.655 1 bmse001156 BMET001156 O27 O N 0 no 10.3312 -4.845 2 bmse001156 BMET001156 O24 O N 0 no 2.5369 4.655 3 bmse001156 BMET001156 O25 O N 0 no 8.5991 -5.845 4 bmse001156 BMET001156 O22 O N 0 no 7.7331 1.655 5 bmse001156 BMET001156 O23 O N 0 no 8.5991 0.155 6 bmse001156 BMET001156 C14 C N 0 yes 5.135 3.155 7 bmse001156 BMET001156 C15 C N 0 yes 8.5991 -2.845 8 bmse001156 BMET001156 C13 C N 0 no 6.8671 0.155 9 bmse001156 BMET001156 C11 C N 0 yes 5.135 4.155 10 bmse001156 BMET001156 C12 C N 0 yes 9.4651 -3.345 11 bmse001156 BMET001156 C20 C N 0 yes 4.269 4.655 12 bmse001156 BMET001156 C21 C N 0 yes 9.4651 -4.345 13 bmse001156 BMET001156 C5 C N 0 yes 4.269 2.655 14 bmse001156 BMET001156 C6 C N 0 yes 7.7331 -3.345 15 bmse001156 BMET001156 C3 C N 0 no 6.001 2.655 16 bmse001156 BMET001156 C4 C N 0 no 8.5991 -1.845 17 bmse001156 BMET001156 C18 C N 0 yes 3.403 4.155 18 bmse001156 BMET001156 C19 C N 0 yes 8.5991 -4.845 19 bmse001156 BMET001156 C16 C N 0 no 6.8671 1.155 20 bmse001156 BMET001156 C17 C N 0 no 7.7331 -0.345 21 bmse001156 BMET001156 C9 C N 0 yes 3.403 3.155 22 bmse001156 BMET001156 C10 C N 0 yes 7.7331 -4.345 23 bmse001156 BMET001156 C8 C N 0 no 7.7331 -1.345 24 bmse001156 BMET001156 C7 C N 0 no 6.001 1.655 25 bmse001156 BMET001156 C1 C N 0 no 5.135 6.155 26 bmse001156 BMET001156 C2 C N 0 no 11.1972 -4.345 27 bmse001156 BMET001156 H46 H N 0 no 6.2565 0.2627 28 bmse001156 BMET001156 H47 H N 0 no 6.655 -0.4276 29 bmse001156 BMET001156 H44 H N 0 no 5.672 4.465 30 bmse001156 BMET001156 H45 H N 0 no 10.0021 -3.035 31 bmse001156 BMET001156 H42 H N 0 no 4.269 2.035 32 bmse001156 BMET001156 H43 H N 0 no 7.1962 -3.035 33 bmse001156 BMET001156 H36 H N 0 no 6.538 2.965 34 bmse001156 BMET001156 H37 H N 0 no 9.136 -1.535 35 bmse001156 BMET001156 H34 H N 0 no 2.866 2.845 36 bmse001156 BMET001156 H35 H N 0 no 7.1962 -4.655 37 bmse001156 BMET001156 H40 H N 0 no 5.4641 1.345 38 bmse001156 BMET001156 H41 H N 0 no 7.1962 -1.655 39 bmse001156 BMET001156 H39 H N 0 no 2.0 4.345 40 bmse001156 BMET001156 H38 H N 0 no 8.0622 -6.155 41 bmse001156 BMET001156 H29 H N 0 no 11.5072 -4.8819 42 bmse001156 BMET001156 H28 H N 0 no 11.7341 -4.035 43 bmse001156 BMET001156 H30 H N 0 no 10.8872 -3.8081 44 bmse001156 BMET001156 H32 H N 0 no 5.445 5.6181 45 bmse001156 BMET001156 H31 H N 0 no 5.672 6.465 46 bmse001156 BMET001156 H33 H N 0 no 4.825 6.6919 47 bmse001156 BMET001156 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.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING O26 C20 no N 1 bmse001156 BMET001156 2 covalent SING O26 C1 no N 2 bmse001156 BMET001156 3 covalent SING O27 C21 no N 3 bmse001156 BMET001156 4 covalent SING O27 C2 no N 4 bmse001156 BMET001156 5 covalent SING O24 C18 no N 5 bmse001156 BMET001156 6 covalent SING O24 H39 no N 6 bmse001156 BMET001156 7 covalent SING O25 C19 no N 7 bmse001156 BMET001156 8 covalent SING O25 H38 no N 8 bmse001156 BMET001156 9 carbonyl DOUB O22 C16 no N 9 bmse001156 BMET001156 10 carbonyl DOUB O23 C17 no N 10 bmse001156 BMET001156 11 covalent AROM C14 C11 yes N 11 bmse001156 BMET001156 12 covalent AROM C14 C5 yes N 12 bmse001156 BMET001156 13 covalent SING C14 C3 no N 13 bmse001156 BMET001156 14 covalent AROM C15 C12 yes N 14 bmse001156 BMET001156 15 covalent AROM C15 C6 yes N 15 bmse001156 BMET001156 16 covalent SING C15 C4 no N 16 bmse001156 BMET001156 17 covalent SING C13 C16 no N 17 bmse001156 BMET001156 18 covalent SING C13 C17 no N 18 bmse001156 BMET001156 19 covalent SING C13 H46 no N 19 bmse001156 BMET001156 20 covalent SING C13 H47 no N 20 bmse001156 BMET001156 21 covalent AROM C11 C20 yes N 21 bmse001156 BMET001156 22 covalent SING C11 H44 no N 22 bmse001156 BMET001156 23 covalent AROM C12 C21 yes N 23 bmse001156 BMET001156 24 covalent SING C12 H45 no N 24 bmse001156 BMET001156 25 covalent AROM C20 C18 yes N 25 bmse001156 BMET001156 26 covalent AROM C21 C19 yes N 26 bmse001156 BMET001156 27 covalent AROM C5 C9 yes N 27 bmse001156 BMET001156 28 covalent SING C5 H42 no N 28 bmse001156 BMET001156 29 covalent AROM C6 C10 yes N 29 bmse001156 BMET001156 30 covalent SING C6 H43 no N 30 bmse001156 BMET001156 31 covalent DOUB C3 C7 no UNK 31 bmse001156 BMET001156 32 covalent SING C3 H36 no N 32 bmse001156 BMET001156 33 covalent DOUB C4 C8 no UNK 33 bmse001156 BMET001156 34 covalent SING C4 H37 no N 34 bmse001156 BMET001156 35 covalent AROM C18 C9 yes N 35 bmse001156 BMET001156 36 covalent AROM C19 C10 yes N 36 bmse001156 BMET001156 37 covalent SING C16 C7 no N 37 bmse001156 BMET001156 38 covalent SING C17 C8 no N 38 bmse001156 BMET001156 39 covalent SING C9 H34 no N 39 bmse001156 BMET001156 40 covalent SING C10 H35 no N 40 bmse001156 BMET001156 41 covalent SING C8 H41 no N 41 bmse001156 BMET001156 42 covalent SING C7 H40 no N 42 bmse001156 BMET001156 43 covalent SING C1 H32 no N 43 bmse001156 BMET001156 44 covalent SING C1 H31 no N 44 bmse001156 BMET001156 45 covalent SING C1 H33 no N 45 bmse001156 BMET001156 46 covalent SING C2 H29 no N 46 bmse001156 BMET001156 47 covalent SING C2 H28 no N 47 bmse001156 BMET001156 48 covalent SING C2 H30 no N 48 bmse001156 BMET001156 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_ID _Chem_comp_db_link.Comp_ID yes MMCD cq_07108 . bmse001156 BMET001156 yes PubChem 2889 cid bmse001156 BMET001156 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_pubchem bmse001156 BMET001156 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001156 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione 'natural abundance' 1 $assembly_1 1 $entity_1 solute 100 mM Sigma-Aldrich Curcumin 'C7727 Sigma' bmse001156 1 2 DMSO . . . . . solvent 100.0 % . . . bmse001156 1 3 TMS . . . . . reference 0.05 % . . . bmse001156 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse001156 _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 pressure 1 . atm bmse001156 1 temperature 298 0.1 K bmse001156 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001156 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' http://www.bruker.com/products/mr/nmr/nmr-software/software/topspin/overview.html bmse001156 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001156 1 'data analysis' bmse001156 1 'peak picking' bmse001156 1 processing bmse001156 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001156 _Software.ID 2 _Software.Name NMRbot _Software.Version 20140226 loop_ _Vendor.Name _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID NMRFAM http://www.nmrfam.wisc.edu/software/nmrbot/ bmse001156 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001156 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $citation_nmrbot bmse001156 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_kerry _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode kerry _NMR_spectrometer.Entry_ID bmse001156 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'equipped with SampleJet automated sample changer' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse001156 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _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.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001156 1 2 '2D 1H-1H TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001156 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001156 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001156 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001156 1 6 '2D 1H-13C HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001156 1 7 '2D 1H-13C HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001156 1 8 '2D 1H-13C HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001156 1 9 '2D 1H-1H COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001156 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001156 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1D_1H text/directory nmr/set01 'NMR experiment directory' bmse001156 1 1 1D_1H.xml text/xml nmr/set01/transitions/1D_1H 'TopSpin peak list' bmse001156 1 1 1D_1H_0.png image/png nmr/set01/spectra/1D_1H 'Spectral image' bmse001156 1 2 2D_1H-1H_TOCSY text/directory nmr/set01 'NMR experiment directory' bmse001156 1 2 2D_1H-1H_TOCSY_0.png image/png nmr/set01/spectra/2D_1H-1H_TOCSY 'Spectral image' bmse001156 1 3 1D_13C text/directory nmr/set01 'NMR experiment directory' bmse001156 1 3 1D_13C.xml text/xml nmr/set01/transitions/1D_13C 'TopSpin peak list' bmse001156 1 3 1D_13C_0.png image/png nmr/set01/spectra/1D_13C 'Spectral image' bmse001156 1 4 1D_DEPT90 text/directory nmr/set01 'NMR experiment directory' bmse001156 1 4 1D_DEPT90.xml text/xml nmr/set01/transitions/1D_DEPT90 'TopSpin peak list' bmse001156 1 4 1D_DEPT90_0.png image/png nmr/set01/spectra/1D_DEPT90 'Spectral image' bmse001156 1 5 1D_DEPT135 text/directory nmr/set01 'NMR experiment directory' bmse001156 1 5 1D_DEPT135.xml text/xml nmr/set01/transitions/1D_DEPT135 'TopSpin peak list' bmse001156 1 5 1D_DEPT135_0.png image/png nmr/set01/spectra/1D_DEPT135 'Spectral image' bmse001156 1 6 2D_1H-13C_HSQC text/directory nmr/set01 'NMR experiment directory' bmse001156 1 6 2D_1H-13C_HSQC.xml text/xml nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin peak list' bmse001156 1 6 2D_1H-13C_HSQC_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC 'Spectral image' bmse001156 1 7 2D_1H-13C_HSQC_SW_small text/directory nmr/set01 'NMR experiment directory' bmse001156 1 8 2D_1H-13C_HMBC text/directory nmr/set01 'NMR experiment directory' bmse001156 1 8 2D_1H-13C_HMBC_0.png image/png nmr/set01/spectra/2D_1H-13C_HMBC 'Spectral image' bmse001156 1 9 2D_1H-1H_COSY text/directory nmr/set01 'NMR experiment directory' bmse001156 1 9 2D_1H-1H_COSY_0.png image/png nmr/set01/spectra/2D_1H-1H_COSY 'Spectral image' bmse001156 1 10 2D_1H-13C_HSQC-TOCSY-ADIA text/directory nmr/set01 'NMR experiment directory' bmse001156 1 10 2D_1H-13C_HSQC-TOCSY-ADIA_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA 'Spectral image' bmse001156 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_ref_set01 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_ref_set01 _Chem_shift_reference.Entry_ID bmse001156 _Chem_shift_reference.ID 1 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.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TMS 'methyl carbons' ppm 0.0 internal direct 1.0 bmse001156 1 H 1 TMS 'methyl protons' ppm 0.0 internal direct 1.0 bmse001156 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 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) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_set01 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set01 _Assigned_chem_shift_list.Entry_ID bmse001156 _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_ref_set01 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 bmse001156 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001156 1 3 '1D 13C' 1 $sample_1 bmse001156 1 4 '1D DEPT90' 1 $sample_1 bmse001156 1 5 '1D DEPT135' 1 $sample_1 bmse001156 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001156 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001156 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001156 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001156 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_topspin bmse001156 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.Ambiguity_code _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 7 1 1 1 BMET001156 C14 C 13 126.3384 1 bmse001156 1 2 8 1 1 1 BMET001156 C15 C 13 126.3384 1 bmse001156 1 3 9 1 1 1 BMET001156 C13 C 13 100.8846 1 bmse001156 1 4 10 1 1 1 BMET001156 C11 C 13 111.1842 1 bmse001156 1 5 11 1 1 1 BMET001156 C12 C 13 111.1842 1 bmse001156 1 6 12 1 1 1 BMET001156 C20 C 13 148.0241 1 bmse001156 1 7 13 1 1 1 BMET001156 C21 C 13 148.0241 1 bmse001156 1 8 14 1 1 1 BMET001156 C5 C 13 115.7732 1 bmse001156 1 9 15 1 1 1 BMET001156 C6 C 13 115.7732 1 bmse001156 1 10 16 1 1 1 BMET001156 C3 C 13 140.7751 1 bmse001156 1 11 17 1 1 1 BMET001156 C4 C 13 140.7751 1 bmse001156 1 12 18 1 1 1 BMET001156 C18 C 13 149.4209 1 bmse001156 1 13 19 1 1 1 BMET001156 C19 C 13 149.4209 1 bmse001156 1 14 20 1 1 1 BMET001156 C16 C 13 183.258 1 bmse001156 1 15 21 1 1 1 BMET001156 C17 C 13 183.258 1 bmse001156 1 16 22 1 1 1 BMET001156 C9 C 13 123.1981 1 bmse001156 1 17 23 1 1 1 BMET001156 C10 C 13 123.1981 1 bmse001156 1 18 24 1 1 1 BMET001156 C8 C 13 121.0854 1 bmse001156 1 19 25 1 1 1 BMET001156 C7 C 13 121.0854 1 bmse001156 1 20 26 1 1 1 BMET001156 C1 C 13 55.7081 1 bmse001156 1 21 27 1 1 1 BMET001156 C2 C 13 55.7081 1 bmse001156 1 22 28 1 1 1 BMET001156 H46 H 1 6.0612 1 bmse001156 1 23 29 1 1 1 BMET001156 H47 H 1 6.0612 1 bmse001156 1 24 30 1 1 1 BMET001156 H44 H 1 7.3379 1 bmse001156 1 25 31 1 1 1 BMET001156 H45 H 1 7.3379 1 bmse001156 1 26 32 1 1 1 BMET001156 H42 H 1 6.8441 1 bmse001156 1 27 33 1 1 1 BMET001156 H43 H 1 6.8441 1 bmse001156 1 28 34 1 1 1 BMET001156 H36 H 1 7.5828 1 bmse001156 1 29 35 1 1 1 BMET001156 H37 H 1 7.5828 1 bmse001156 1 30 36 1 1 1 BMET001156 H34 H 1 7.1605 1 bmse001156 1 31 37 1 1 1 BMET001156 H35 H 1 7.1605 1 bmse001156 1 32 38 1 1 1 BMET001156 H40 H 1 6.7618 1 bmse001156 1 33 39 1 1 1 BMET001156 H41 H 1 6.7618 1 bmse001156 1 34 42 1 1 1 BMET001156 H29 H 1 3.8416 1 bmse001156 1 35 43 1 1 1 BMET001156 H28 H 1 3.8416 1 bmse001156 1 36 44 1 1 1 BMET001156 H30 H 1 3.8416 1 bmse001156 1 37 45 1 1 1 BMET001156 H32 H 1 3.8416 1 bmse001156 1 38 46 1 1 1 BMET001156 H31 H 1 3.8416 1 bmse001156 1 39 47 1 1 1 BMET001156 H33 H 1 3.8416 1 bmse001156 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_1H_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_1H_set01 _Spectral_peak_list.Entry_ID bmse001156 _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 'F1: 1H' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 16.03 ppm bmse001156 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001156 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001156 1 2 bmse001156 1 3 bmse001156 1 4 bmse001156 1 5 bmse001156 1 6 bmse001156 1 7 bmse001156 1 8 bmse001156 1 9 bmse001156 1 10 bmse001156 1 11 bmse001156 1 12 bmse001156 1 13 bmse001156 1 14 bmse001156 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 1.77 'relative height' bmse001156 1 2 1.84 'relative height' bmse001156 1 3 2.21 'relative height' bmse001156 1 4 2.11 'relative height' bmse001156 1 5 1.03 'relative height' bmse001156 1 6 1.03 'relative height' bmse001156 1 7 1.14 'relative height' bmse001156 1 8 1.11 'relative height' bmse001156 1 9 2.68 'relative height' bmse001156 1 10 2.58 'relative height' bmse001156 1 11 1.72 'relative height' bmse001156 1 12 1.59 'relative height' bmse001156 1 13 1.65 'relative height' bmse001156 1 14 15.00 'relative height' bmse001156 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 7.5810 bmse001156 1 2 1 7.5495 bmse001156 1 3 1 7.3405 bmse001156 1 4 1 7.3370 bmse001156 1 5 1 7.1754 bmse001156 1 6 1 7.1717 bmse001156 1 7 1 7.1588 bmse001156 1 8 1 7.1553 bmse001156 1 9 1 6.8480 bmse001156 1 10 1 6.8317 bmse001156 1 11 1 6.7902 bmse001156 1 12 1 6.7585 bmse001156 1 13 1 6.0667 bmse001156 1 14 1 3.8508 bmse001156 1 stop_ save_ save_spectral_peaks_1D_13C_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_13C_set01 _Spectral_peak_list.Entry_ID bmse001156 _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 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.77 ppm bmse001156 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001156 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001156 3 2 bmse001156 3 3 bmse001156 3 4 bmse001156 3 5 bmse001156 3 6 bmse001156 3 7 bmse001156 3 8 bmse001156 3 9 bmse001156 3 10 bmse001156 3 11 bmse001156 3 12 bmse001156 3 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 1.57 'relative height' bmse001156 3 2 1.71 'relative height' bmse001156 3 3 4.18 'relative height' bmse001156 3 4 1.51 'relative height' bmse001156 3 5 1.87 'relative height' bmse001156 3 6 1.41 'relative height' bmse001156 3 7 1.37 'relative height' bmse001156 3 8 1.54 'relative height' bmse001156 3 9 1.69 'relative height' bmse001156 3 10 0.74 'relative height' bmse001156 3 11 1.36 'relative height' bmse001156 3 12 1.44 'relative height' bmse001156 3 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 183.2580 bmse001156 3 2 1 149.4209 bmse001156 3 3 1 148.0241 bmse001156 3 4 1 140.7751 bmse001156 3 5 1 126.3384 bmse001156 3 6 1 123.1981 bmse001156 3 7 1 121.0854 bmse001156 3 8 1 115.7299 bmse001156 3 9 1 111.3125 bmse001156 3 10 1 100.9375 bmse001156 3 11 1 55.6983 bmse001156 3 12 1 55.6838 bmse001156 3 stop_ loop_ _Assigned_spectral_transition.Spectral_transition_ID _Assigned_spectral_transition.Spectral_dim_ID _Assigned_spectral_transition.Assembly_atom_ID _Assigned_spectral_transition.Val _Assigned_spectral_transition.Assigned_chem_shift_list_ID _Assigned_spectral_transition.Atom_chem_shift_ID _Assigned_spectral_transition.Entity_assembly_ID _Assigned_spectral_transition.Entity_ID _Assigned_spectral_transition.Comp_index_ID _Assigned_spectral_transition.Comp_ID _Assigned_spectral_transition.Atom_ID _Assigned_spectral_transition.Entry_ID _Assigned_spectral_transition.Spectral_peak_list_ID 1 1 20 183.2580 1 14 1 1 1 BMET001156 C16 bmse001156 3 10 1 9 100.9375 1 3 1 1 1 BMET001156 C13 bmse001156 3 11 1 26 55.6983 1 20 1 1 1 BMET001156 C1 bmse001156 3 12 1 27 55.6838 1 21 1 1 1 BMET001156 C2 bmse001156 3 2 1 18 149.4209 1 12 1 1 1 BMET001156 C18 bmse001156 3 3 1 12 148.0241 1 6 1 1 1 BMET001156 C20 bmse001156 3 4 1 16 140.7751 1 10 1 1 1 BMET001156 C3 bmse001156 3 5 1 8 126.3384 1 2 1 1 1 BMET001156 C15 bmse001156 3 6 1 22 123.1981 1 16 1 1 1 BMET001156 C9 bmse001156 3 7 1 24 121.0854 1 18 1 1 1 BMET001156 C8 bmse001156 3 8 1 14 115.7299 1 8 1 1 1 BMET001156 C5 bmse001156 3 9 1 10 111.3125 1 4 1 1 1 BMET001156 C11 bmse001156 3 stop_ save_ save_spectral_peaks_1D_DEPT90_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT90_set01 _Spectral_peak_list.Entry_ID bmse001156 _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 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.77 ppm bmse001156 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001156 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001156 4 2 bmse001156 4 3 bmse001156 4 4 bmse001156 4 5 bmse001156 4 6 bmse001156 4 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 11.09 'relative height' bmse001156 4 2 12.34 'relative height' bmse001156 4 3 9.00 'relative height' bmse001156 4 4 11.52 'relative height' bmse001156 4 5 15.00 'relative height' bmse001156 4 6 5.28 'relative height' bmse001156 4 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 140.7690 bmse001156 4 2 1 123.1924 bmse001156 4 3 1 121.0791 bmse001156 4 4 1 115.7250 bmse001156 4 5 1 111.3054 bmse001156 4 6 1 100.9329 bmse001156 4 stop_ save_ save_spectral_peaks_1D_DEPT135_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT135_set01 _Spectral_peak_list.Entry_ID bmse001156 _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 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.77 ppm bmse001156 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001156 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001156 5 2 bmse001156 5 3 bmse001156 5 4 bmse001156 5 5 bmse001156 5 6 bmse001156 5 7 bmse001156 5 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 13.24 'relative height' bmse001156 5 2 12.82 'relative height' bmse001156 5 3 11.66 'relative height' bmse001156 5 4 15.00 'relative height' bmse001156 5 5 14.73 'relative height' bmse001156 5 6 4.26 'relative height' bmse001156 5 7 4.26 'relative height' bmse001156 5 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 140.8858 bmse001156 5 2 1 123.3095 bmse001156 5 3 1 121.1975 bmse001156 5 4 1 115.8422 bmse001156 5 5 1 111.4225 bmse001156 5 6 1 101.0498 bmse001156 5 7 1 55.8004 bmse001156 5 stop_ save_ save_spectral_peaks_2D_1H_13C_HSQC_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_2D_1H_13C_HSQC_set01 _Spectral_peak_list.Entry_ID bmse001156 _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 6 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details 'F1: 13C, F2: 1H' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 165.64 ppm bmse001156 6 2 H 1 'Full H' 12.99 ppm bmse001156 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001156 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001156 6 2 bmse001156 6 3 bmse001156 6 4 bmse001156 6 5 bmse001156 6 6 bmse001156 6 7 bmse001156 6 8 bmse001156 6 9 bmse001156 6 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 -270352.41 'absolute height' bmse001156 6 2 -259576.02 'absolute height' bmse001156 6 3 -242484.47 'absolute height' bmse001156 6 4 -110174.16 'absolute height' bmse001156 6 5 -144697.77 'absolute height' bmse001156 6 6 -247088.20 'absolute height' bmse001156 6 7 -396061.08 'absolute height' bmse001156 6 8 -174691.11 'absolute height' bmse001156 6 9 -756150.89 'absolute height' bmse001156 6 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 140.6413 bmse001156 6 1 2 7.5510 bmse001156 6 2 1 140.6413 bmse001156 6 2 2 7.5828 bmse001156 6 3 1 123.0281 bmse001156 6 3 2 7.1605 bmse001156 6 4 1 121.0614 bmse001156 6 4 2 6.7618 bmse001156 6 5 1 121.0177 bmse001156 6 5 2 6.7952 bmse001156 6 6 1 115.7732 bmse001156 6 6 2 6.8441 bmse001156 6 7 1 111.1842 bmse001156 6 7 2 7.3379 bmse001156 6 8 1 100.8846 bmse001156 6 8 2 6.0612 bmse001156 6 9 1 55.7081 bmse001156 6 9 2 3.8416 bmse001156 6 stop_ save_