data_bmse000387 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000387 _Entry.Title Chlorogenic _Entry.Version_type update _Entry.Submission_date 2008-01-29 _Entry.Accession_date 2008-01-29 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2008-01-29 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name Chlorogenic_acid loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Qiu Cui ? ? bmse000387 2 Ian Lewis ? ? bmse000387 3 Francisca Jofre ? ? bmse000387 4 Mark Anderson E. ? bmse000387 5 John Markley L. ? bmse000387 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics "Madison Metabolomics Consortium" MMC bmse000387 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000387 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 16 bmse000387 "1H chemical shifts" 12 bmse000387 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2008-01-29 2008-01-29 original BMRB "Original spectra from MMC" bmse000387 2 2008-02-28 2008-02-28 update BMRB "Fixed mismatch between software ids and framecodes" bmse000387 3 2008-04-08 2008-04-08 update Author "Assignments, 13C transition lists, 1H transition lists by Francisca Jofre" bmse000387 4 2008-07-09 2008-07-09 update BMRB "fixed misplaced 2D coordinates" bmse000387 5 2008-10-21 2008-10-21 update BMRB "Fixed IUPAC erroneous IUPAC names" bmse000387 6 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000387 7 2008-10-28 2008-10-28 update BMRB "added image and structure file paths" bmse000387 8 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000387 9 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000387 10 2010-11-11 2010-11-11 update BMRB "Reset sweep widths to those found in parameter files" bmse000387 11 2011-03-04 2011-03-04 update BMRB "Fixed peak list ID issue" bmse000387 12 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000387 13 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000387 14 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000387 15 2011-09-21 2011-09-21 update BMRB "Standardized Experiment_file data paths" bmse000387 16 2011-09-21 2011-09-21 update BMRB "Added base dir to data file path" bmse000387 17 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000387 18 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85165180 to database loop" bmse000387 19 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000387 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000387 _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. ? bmse000387 1 2 T. Barrett T. ? ? bmse000387 1 3 D. Benson D. A. ? bmse000387 1 4 S. Bryant S. H. ? bmse000387 1 5 K. Canese K. ? ? bmse000387 1 6 V. Chetvenin V. ? ? bmse000387 1 7 D. Church D. M. ? bmse000387 1 8 M. DiCuccio M. ? ? bmse000387 1 9 R. Edgar R. ? ? bmse000387 1 10 S. Federhen S. ? ? bmse000387 1 11 L. Geer L. Y. ? bmse000387 1 12 W. Helmberg W. ? ? bmse000387 1 13 Y. Kapustin Y. ? ? bmse000387 1 14 D. Kenton D. L. ? bmse000387 1 15 O. Khovayko O. ? ? bmse000387 1 16 D. Lipman D. J. ? bmse000387 1 17 T. Madden T. L. ? bmse000387 1 18 D. Maglott D. R. ? bmse000387 1 19 J. Ostell J. ? ? bmse000387 1 20 K. Pruitt K. D. ? bmse000387 1 21 G. Schuler G. D. ? bmse000387 1 22 L. Schriml L. M. ? bmse000387 1 23 E. Sequeira E. ? ? bmse000387 1 24 S. Sherry S. T. ? bmse000387 1 25 K. Sirotkin K. ? ? bmse000387 1 26 A. Souvorov A. ? ? bmse000387 1 27 G. Starchenko G. ? ? bmse000387 1 28 T. Suzek T. O. ? bmse000387 1 29 R. Tatusov R. ? ? bmse000387 1 30 T. Tatusova T. A. ? bmse000387 1 31 L. Bagner L. ? ? bmse000387 1 32 E. Yaschenko E. ? ? bmse000387 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000387 _Assembly.ID 1 _Assembly.Name 'Chlorogenic acid' _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions ? _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Chlorogenic 1 $Chlorogenic yes native no no . . . bmse000387 1 stop_ save_ save_Chlorogenic _Entity.Sf_category entity _Entity.Sf_framecode Chlorogenic _Entity.Entry_ID bmse000387 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name 'Chlorogenic acid' _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' loop_ _Entity_comp_index.ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 $chem_comp_1 bmse000387 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 bmse000387 _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 $Chlorogenic . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000387 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 bmse000387 _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 $Chlorogenic . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000387 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000387 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'Chlorogenic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000387 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 ; _Chem_comp.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C16 H18 O9' _Chem_comp.Formula_weight 354.30872 _Chem_comp.Formula_mono_iso_wt_nat 354.0950821767 _Chem_comp.Formula_mono_iso_wt_13C 370.1487595815 _Chem_comp.Formula_mono_iso_wt_15N 354.0950821767 _Chem_comp.Formula_mono_iso_wt_13C_15N 370.1487595815 _Chem_comp.Image_file_name standards/Chlorogenic_acid/lit/1794427.png _Chem_comp.Image_file_format ? _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/Chlorogenic_acid/lit/1794427.mol _Chem_comp.Struct_file_format ? _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details ? _Chem_comp.DB_query_date ? _Chem_comp.DB_last_query_revised_last_date ? loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID ; Cyclohexanecarboxylic acid, 3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, [1S-(1alpha,3beta,4alpha,5alpha)]- ; synonym bmse000387 1 "1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid 3-(3,4-dihydroxycinnamate)" synonym bmse000387 1 "1,3,4,5-tetrahydroxycyclohexanecarboxylic acid 3-(3,4-dihydroxycinnamate)" synonym bmse000387 1 "3-Caffeoylquinic acid" synonym bmse000387 1 "Caffeoyl quinic acid" synonym bmse000387 1 "5-O-(3,4-Dihydroxycinnamoyl)-L-quinic acid" synonym bmse000387 1 Heriguard synonym bmse000387 1 "3-(3,4-dihydroxycinnamoyl)quinic acid" synonym bmse000387 1 "Chlorogenic acid (8CI)" synonym bmse000387 1 Chlorogenate synonym bmse000387 1 ; cyclohexanecarboxylic acid, 3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1S,3R,4R,5R)- ; synonym bmse000387 1 "Chlorogenic acid" synonym bmse000387 1 "3-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]oxy] 1,4,5-trihydroxycyclohexanecarboxylic acid" synonym bmse000387 1 "Hlorogenic acid" synonym bmse000387 1 ; [1S-(1alpha,3beta,4alpha,5alpha)]3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid ; synonym bmse000387 1 "3-O-(3,4-Dihydroxycinnamoyl)-D-quinic acid" synonym bmse000387 1 ; Cyclohexanecarboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,4,5-trihydroxy-, (1S-(1-alpha,3-beta,4-alpha,5-alpha))- ; synonym bmse000387 1 "3-O-Caffeoylquinic acid" synonym bmse000387 1 ; [1S-(1alpha,3beta,4alpha,5alpha)]-3-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid ; synonym bmse000387 1 "3-caffeoylquinic acid" synonym bmse000387 1 "1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid 3-(3,4-dihydroxycinnamate" synonym bmse000387 1 ; Cyclohexanecarboxylic acid, 3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1S,3R,4R,5R)- ; synonym bmse000387 1 "CHLOROGENIC ACID" synonym bmse000387 1 "3-(3,4-Dihydroxycinnamoyl)quinic acid" synonym bmse000387 1 "(1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acid" synonym bmse000387 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 ; (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid ; PUBCHEM_IUPAC_NAME bmse000387 1 ; (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)acryloyl]oxy-1,4,5-trihydroxy-cyclohexane-1-carboxylic acid ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000387 1 ; (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxy-cyclohexane-1-carboxylic acid ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000387 1 ; (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]-1,4,5-trihydroxy-1-cyclohexanecarboxylic acid ; PUBCHEM_IUPAC_CAS_NAME bmse000387 1 ; (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxy-cyclohexane-1-carboxylic acid ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000387 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O bmse000387 1 isomeric C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)\C=C\C2=CC(=C(C=C2)O)O)O)O bmse000387 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 ? ? ? ? 8.0622 -0.8060 bmse000387 1 O2 O ? ? ? ? 9.2942 2.0600 bmse000387 1 O3 O ? ? ? ? 9.7942 -1.8060 bmse000387 1 O4 O ? ? ? ? 11.5263 -0.8060 bmse000387 1 O5 O ? ? ? ? 11.2942 2.0600 bmse000387 1 O6 O ? ? ? ? 9.7942 2.9260 bmse000387 1 O7 O ? ? ? ? 7.1962 0.6940 bmse000387 1 O8 O ? ? ? ? 2.0000 -0.3060 bmse000387 1 O9 O ? ? ? ? 2.0000 -2.3060 bmse000387 1 C10 C ? ? ? ? 9.7942 1.1940 bmse000387 1 C11 C ? ? ? ? 8.9282 -0.3060 bmse000387 1 C12 C ? ? ? ? 8.9282 0.6940 bmse000387 1 C13 C ? ? ? ? 10.6603 0.6940 bmse000387 1 C14 C ? ? ? ? 9.7942 -0.8060 bmse000387 1 C15 C ? ? ? ? 10.6603 -0.3060 bmse000387 1 C16 C ? ? ? ? 10.2942 2.0600 bmse000387 1 C17 C ? ? ? ? 7.1962 -0.3060 bmse000387 1 C18 C ? ? ? ? 6.3301 -0.8060 bmse000387 1 C19 C ? ? ? ? 5.4641 -0.3060 bmse000387 1 C20 C ? ? ? ? 4.5981 -0.8060 bmse000387 1 C21 C ? ? ? ? 3.7321 -0.3060 bmse000387 1 C22 C ? ? ? ? 4.5981 -1.8060 bmse000387 1 C23 C ? ? ? ? 2.8660 -0.8060 bmse000387 1 C24 C ? ? ? ? 3.7321 -2.3060 bmse000387 1 C25 C ? ? ? ? 2.8660 -1.8060 bmse000387 1 H26 H ? ? ? ? 8.9282 -0.9260 bmse000387 1 H27 H ? ? ? ? 8.7162 1.2766 bmse000387 1 H28 H ? ? ? ? 8.3176 0.5863 bmse000387 1 H29 H ? ? ? ? 11.2708 0.5863 bmse000387 1 H30 H ? ? ? ? 10.8723 1.2766 bmse000387 1 H31 H ? ? ? ? 9.2573 -1.1160 bmse000387 1 H32 H ? ? ? ? 11.1972 0.0040 bmse000387 1 H33 H ? ? ? ? 8.6742 2.0600 bmse000387 1 H34 H ? ? ? ? 10.3312 -2.1160 bmse000387 1 H35 H ? ? ? ? 12.0632 -0.4960 bmse000387 1 H36 H ? ? ? ? 11.6042 2.5969 bmse000387 1 H37 H ? ? ? ? 6.3301 -1.4260 bmse000387 1 H38 H ? ? ? ? 5.4641 0.3140 bmse000387 1 H39 H ? ? ? ? 3.7321 0.3140 bmse000387 1 H40 H ? ? ? ? 5.1350 -2.1160 bmse000387 1 H41 H ? ? ? ? 3.7321 -2.9260 bmse000387 1 H42 H ? ? ? ? 2.0000 0.3140 bmse000387 1 H43 H ? ? ? ? 2.0000 -2.9260 bmse000387 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O1 O1 BMRB bmse000387 1 O2 O2 BMRB bmse000387 1 O3 O3 BMRB bmse000387 1 O4 O4 BMRB bmse000387 1 O5 O5 BMRB bmse000387 1 O6 O6 BMRB bmse000387 1 O7 O7 BMRB bmse000387 1 O8 O8 BMRB bmse000387 1 O9 O9 BMRB bmse000387 1 C10 C10 BMRB bmse000387 1 C11 C11 BMRB bmse000387 1 C12 C12 BMRB bmse000387 1 C13 C13 BMRB bmse000387 1 C14 C14 BMRB bmse000387 1 C15 C15 BMRB bmse000387 1 C16 C16 BMRB bmse000387 1 C17 C17 BMRB bmse000387 1 C18 C18 BMRB bmse000387 1 C19 C19 BMRB bmse000387 1 C20 C20 BMRB bmse000387 1 C21 C21 BMRB bmse000387 1 C22 C22 BMRB bmse000387 1 C23 C23 BMRB bmse000387 1 C24 C24 BMRB bmse000387 1 C25 C25 BMRB bmse000387 1 H26 H26 BMRB bmse000387 1 H27 H27 BMRB bmse000387 1 H28 H28 BMRB bmse000387 1 H29 H29 BMRB bmse000387 1 H30 H30 BMRB bmse000387 1 H31 H31 BMRB bmse000387 1 H32 H32 BMRB bmse000387 1 H33 H33 BMRB bmse000387 1 H34 H34 BMRB bmse000387 1 H35 H35 BMRB bmse000387 1 H36 H36 BMRB bmse000387 1 H37 H37 BMRB bmse000387 1 H38 H38 BMRB bmse000387 1 H39 H39 BMRB bmse000387 1 H40 H40 BMRB bmse000387 1 H41 H41 BMRB bmse000387 1 H42 H42 BMRB bmse000387 1 H43 H43 BMRB bmse000387 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 C11 O1 ? bmse000387 1 2 covalent SING O1 C17 ? bmse000387 1 3 covalent SING C10 O2 ? bmse000387 1 4 covalent SING O2 H33 ? bmse000387 1 5 covalent SING C14 O3 ? bmse000387 1 6 covalent SING O3 H34 ? bmse000387 1 7 covalent SING C15 O4 ? bmse000387 1 8 covalent SING O4 H35 ? bmse000387 1 9 covalent SING O5 C16 ? bmse000387 1 10 covalent SING O5 H36 ? bmse000387 1 11 covalent DOUB O6 C16 ? bmse000387 1 12 covalent DOUB O7 C17 ? bmse000387 1 13 covalent SING O8 C23 ? bmse000387 1 14 covalent SING O8 H42 ? bmse000387 1 15 covalent SING O9 C25 ? bmse000387 1 16 covalent SING O9 H43 ? bmse000387 1 17 covalent SING C10 C12 ? bmse000387 1 18 covalent SING C10 C13 ? bmse000387 1 19 covalent SING C10 C16 ? bmse000387 1 20 covalent SING C11 C12 ? bmse000387 1 21 covalent SING C11 C14 ? bmse000387 1 22 covalent SING C11 H26 ? bmse000387 1 23 covalent SING C12 H27 ? bmse000387 1 24 covalent SING C12 H28 ? bmse000387 1 25 covalent SING C13 C15 ? bmse000387 1 26 covalent SING C13 H29 ? bmse000387 1 27 covalent SING C13 H30 ? bmse000387 1 28 covalent SING C14 C15 ? bmse000387 1 29 covalent SING C14 H31 ? bmse000387 1 30 covalent SING C15 H32 ? bmse000387 1 31 covalent SING C17 C18 ? bmse000387 1 32 covalent DOUB C18 C19 ? bmse000387 1 33 covalent SING C18 H37 ? bmse000387 1 34 covalent SING C19 C20 ? bmse000387 1 35 covalent SING C19 H38 ? bmse000387 1 36 covalent DOUB C20 C21 ? bmse000387 1 37 covalent SING C20 C22 ? bmse000387 1 38 covalent SING C21 C23 ? bmse000387 1 39 covalent SING C21 H39 ? bmse000387 1 40 covalent DOUB C22 C24 ? bmse000387 1 41 covalent SING C22 H40 ? bmse000387 1 42 covalent DOUB C23 C25 ? bmse000387 1 43 covalent SING C24 C25 ? bmse000387 1 44 covalent SING C24 H41 ? bmse000387 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 85165180 sid ? "Chlorogenic acid" ? "matching entry" ? bmse000387 1 no PubChem 1794427 cid ? "Chlorogenic acid" ? "matching entry" ? bmse000387 1 no PubChem 24892649 sid ? "Chlorogenic acid" ? "matching entry" ? bmse000387 1 no PubChem 4109 sid ? "Chlorogenic acid" ? "matching entry" ? bmse000387 1 no PubChem 152688 sid ? "Chlorogenic acid" ? "matching entry" ? bmse000387 1 no PubChem 841192 sid ? "Chlorogenic acid" ? "matching entry" ? bmse000387 1 no PubChem 14354 sid ? "Chlorogenic acid" ? "matching entry" ? bmse000387 1 no PubChem 8144862 sid ? "Chlorogenic acid" ? "matching entry" ? bmse000387 1 no PubChem 34977531 sid ? "Chlorogenic acid" ? "matching entry" ? bmse000387 1 no PubChem 11537477 sid ? "Chlorogenic acid" ? "matching entry" ? bmse000387 1 no PubChem 10321213 sid ? "Chlorogenic acid" ? "matching entry" ? bmse000387 1 no "CAS Registry" 327-97-9 "registry number" ? "Chlorogenic acid" ? "matching entry" ? bmse000387 1 no "CAS Registry" 202650-88-2 "registry number" ? "Chlorogenic acid" ? "matching entry" ? bmse000387 1 no Sigma-Aldrich C3878_SIGMA ? ? "Chlorogenic acid" ? "matching entry" ? bmse000387 1 no ChEBI CHEBI:16112 ? ? "Chlorogenic acid" ? "matching entry" ? bmse000387 1 no PDSP Prestwick_112 ? ? "Chlorogenic acid" ? "matching entry" ? bmse000387 1 no ChemIDplus 000327979 ? ? "Chlorogenic acid" ? "matching entry" ? bmse000387 1 no ChemSpider 1405788 ? ? "Chlorogenic acid" ? "matching entry" ? bmse000387 1 no BIND 330 ? ? "Chlorogenic acid" ? "matching entry" ? bmse000387 1 no EINECS 206-325-6 ? ? "Chlorogenic acid" ? "matching entry" ? bmse000387 1 no CCRIS 1400 ? ? "Chlorogenic acid" ? "matching entry" ? bmse000387 1 no KEGG C00852 "compound ID" ? "Chlorogenic acid" ? "matching entry" ? bmse000387 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 bmse000387 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000387 _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 "Chlorogenic acid" "natural abundance" 1 $Chlorogenic ? Solute 100 ? ? mM ? sigma "Chlorogenic acid" ? bmse000387 1 2 D2O ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000387 1 3 "sodium phosphate" ? 1 ? ? Buffer 50 ? ? mM ? ? ? ? bmse000387 1 4 "sodium azide" ? 1 ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000387 1 5 DSS ? 1 ? ? Reference 500 ? ? uM ? ? ? ? bmse000387 1 stop_ save_ save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000387 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 ? pH bmse000387 1 temperature 298 ? K bmse000387 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000387 _Software.ID 1 _Software.Name NMRPipe _Software.Version ? _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000387 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000387 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000387 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000387 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000387 2 Processing bmse000387 2 "Data analysis" bmse000387 2 "Peak picking" bmse000387 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000387 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000387 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000387 3 "Peak picking" bmse000387 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000387 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Acorn NMR Inc." ? ? bmse000387 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000387 4 "Peak picking" bmse000387 4 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000387 _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 bmse000387 _Experiment_list.ID 1 _Experiment_list.Details ? loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000387 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000387 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000387 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000387 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000387 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000387 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000387 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/Chlorogenic_acid/nmr/bmse000387/1H/* "Time-domain (raw spectral data)" ? bmse000387 1 1 standards/Chlorogenic_acid/nmr/bmse000387/spectra_png/1H.png "Spectral image" ? bmse000387 1 2 standards/Chlorogenic_acid/nmr/bmse000387/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000387 1 2 standards/Chlorogenic_acid/nmr/bmse000387/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000387 1 3 standards/Chlorogenic_acid/nmr/bmse000387/13C/* "Time-domain (raw spectral data)" ? bmse000387 1 3 standards/Chlorogenic_acid/nmr/bmse000387/spectra_png/13C.png "Spectral image" ? bmse000387 1 4 standards/Chlorogenic_acid/nmr/bmse000387/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000387 1 4 standards/Chlorogenic_acid/nmr/bmse000387/spectra_png/DEPT_90.png "Spectral image" ? bmse000387 1 5 standards/Chlorogenic_acid/nmr/bmse000387/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000387 1 5 standards/Chlorogenic_acid/nmr/bmse000387/spectra_png/DEPT_135.png "Spectral image" ? bmse000387 1 6 standards/Chlorogenic_acid/nmr/bmse000387/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000387 1 6 standards/Chlorogenic_acid/nmr/bmse000387/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000387 1 7 standards/Chlorogenic_acid/nmr/bmse000387/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000387 1 7 standards/Chlorogenic_acid/nmr/bmse000387/spectra_png/1H_13C_HMBC.png "Spectral image" ? bmse000387 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 bmse000387 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ? loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000387 1 C 13 DSS "methyl protons" ppm 0.00 ? indirect 0.251449530 ? ? ? bmse000387 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 bmse000387 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err ? _Assigned_chem_shift_list.Chem_shift_13C_err ? _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 "1D 1H" 1 $sample_1 bmse000387 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000387 1 3 "1D 13C" 1 $sample_1 bmse000387 1 4 "1D DEPT90" 1 $sample_1 bmse000387 1 5 "1D DEPT135" 1 $sample_1 bmse000387 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000387 1 7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000387 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_2 ? ? bmse000387 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 C10 C 13 79.613 ? ? 1 ? ? ? C10 ? bmse000387 1 2 1 1 1 C11 C 13 73.86 ? ? 1 ? ? ? C11 ? bmse000387 1 3 1 1 1 C12 C 13 41.193 ? ? 1 ? ? ? C12 ? bmse000387 1 4 1 1 1 C13 C 13 40.043 ? ? 1 ? ? ? C13 ? bmse000387 1 5 1 1 1 C14 C 13 75.635 ? ? 1 ? ? ? C14 ? bmse000387 1 6 1 1 1 C15 C 13 73.472 ? ? 1 ? ? ? C15 ? bmse000387 1 7 1 1 1 C16 C 13 183.678 ? ? 1 ? ? ? C16 ? bmse000387 1 8 1 1 1 C17 C 13 171.868 ? ? 1 ? ? ? C17 ? bmse000387 1 9 1 1 1 C18 C 13 117.029 ? ? 1 ? ? ? C18 ? bmse000387 1 10 1 1 1 C19 C 13 148.839 ? ? 1 ? ? ? C19 ? bmse000387 1 11 1 1 1 C20 C 13 129.438 ? ? 1 ? ? ? C20 ? bmse000387 1 12 1 1 1 C21 C 13 117.701 ? ? 1 ? ? ? C21 ? bmse000387 1 13 1 1 1 C22 C 13 125.462 ? ? 1 ? ? ? C22 ? bmse000387 1 14 1 1 1 C23 C 13 150.165 ? ? 4 ? ? ? C23 ? bmse000387 1 15 1 1 1 C24 C 13 118.888 ? ? 1 ? ? ? C24 ? bmse000387 1 16 1 1 1 C25 C 13 147.076 ? ? 4 ? ? ? C25 ? bmse000387 1 17 1 1 1 H26 H 1 5.315 ? ? 1 ? ? ? H26 ? bmse000387 1 18 1 1 1 H27 H 1 2.177 ? ? 4 ? ? ? H27 ? bmse000387 1 19 1 1 1 H28 H 1 2.032 ? ? 4 ? ? ? H28 ? bmse000387 1 20 1 1 1 H29 H 1 2.177 ? ? 4 ? ? ? H29 ? bmse000387 1 21 1 1 1 H30 H 1 2.032 ? ? 4 ? ? ? H30 ? bmse000387 1 22 1 1 1 H31 H 1 3.865 ? ? 1 ? ? ? H31 ? bmse000387 1 23 1 1 1 H32 H 1 4.256 ? ? 1 ? ? ? H32 ? bmse000387 1 24 1 1 1 H37 H 1 6.256 ? ? 1 ? ? ? H37 ? bmse000387 1 25 1 1 1 H38 H 1 7.526 ? ? 1 ? ? ? H38 ? bmse000387 1 26 1 1 1 H39 H 1 7.071 ? ? 1 ? ? ? H39 ? bmse000387 1 27 1 1 1 H40 H 1 7.009 ? ? 1 ? ? ? H40 ? bmse000387 1 28 1 1 1 H41 H 1 6.875 ? ? 1 ? ? ? H41 ? bmse000387 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 14 bmse000387 1 1 16 bmse000387 1 2 18 bmse000387 1 2 19 bmse000387 1 2 20 bmse000387 1 2 21 bmse000387 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 bmse000387 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 7002.80112044818 ? ? bmse000387 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000387 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000387 1 2 ? ? bmse000387 1 3 ? ? bmse000387 1 4 ? ? bmse000387 1 5 ? ? bmse000387 1 6 ? ? bmse000387 1 7 ? ? bmse000387 1 8 ? ? bmse000387 1 9 ? ? bmse000387 1 10 ? ? bmse000387 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 ? integration bmse000387 1 2 1 ? integration bmse000387 1 3 1 ? integration bmse000387 1 4 1 ? integration bmse000387 1 5 1 ? integration bmse000387 1 6 1 ? integration bmse000387 1 7 1 ? integration bmse000387 1 8 1 ? integration bmse000387 1 9 2 ? integration bmse000387 1 10 2 ? integration bmse000387 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.526 ? d bmse000387 1 2 1 7.071 ? s bmse000387 1 3 1 7.009 ? d bmse000387 1 4 1 6.875 ? d bmse000387 1 5 1 6.256 ? d bmse000387 1 6 1 5.315 ? d bmse000387 1 7 1 4.256 ? d bmse000387 1 8 1 3.865 ? dd bmse000387 1 9 1 2.177 ? m bmse000387 1 10 1 2.032 ? m bmse000387 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 7.526 ? ? ? 1 1 1 H38 ? bmse000387 1 2 1 ? ? 7.071 ? ? ? 1 1 1 H39 ? bmse000387 1 3 1 ? ? 7.009 ? ? ? 1 1 1 H40 ? bmse000387 1 4 1 ? ? 6.875 ? ? ? 1 1 1 H41 ? bmse000387 1 5 1 ? ? 6.256 ? ? ? 1 1 1 H37 ? bmse000387 1 6 1 ? ? 5.315 ? ? ? 1 1 1 H26 ? bmse000387 1 7 1 ? ? 4.256 ? ? ? 1 1 1 H32 ? bmse000387 1 8 1 ? ? 3.865 ? ? ? 1 1 1 H31 ? bmse000387 1 9 1 ? ? 2.177 ? ? ? 1 1 1 H27 ? bmse000387 1 9 1 ? ? 2.177 ? ? ? 1 1 1 H28 ? bmse000387 1 9 1 ? ? 2.177 ? ? ? 1 1 1 H29 ? bmse000387 1 9 1 ? ? 2.177 ? ? ? 1 1 1 H30 ? bmse000387 1 10 1 ? ? 2.032 ? ? ? 1 1 1 H27 ? bmse000387 1 10 1 ? ? 2.032 ? ? ? 1 1 1 H28 ? bmse000387 1 10 1 ? ? 2.032 ? ? ? 1 1 1 H29 ? bmse000387 1 10 1 ? ? 2.032 ? ? ? 1 1 1 H30 ? bmse000387 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 ? ? bmse000387 1 2 ? ? bmse000387 1 3 ? ? bmse000387 1 4 ? ? bmse000387 1 5 ? ? bmse000387 1 6 ? ? bmse000387 1 7 ? ? bmse000387 1 8 ? ? bmse000387 1 9 ? ? bmse000387 1 10 ? ? bmse000387 1 11 ? ? bmse000387 1 12 ? ? bmse000387 1 13 ? ? bmse000387 1 14 ? ? bmse000387 1 15 ? ? bmse000387 1 16 ? ? bmse000387 1 17 ? ? bmse000387 1 18 ? ? bmse000387 1 19 ? ? bmse000387 1 20 ? ? bmse000387 1 21 ? ? bmse000387 1 22 ? ? bmse000387 1 23 ? ? bmse000387 1 24 ? ? bmse000387 1 25 ? ? bmse000387 1 26 ? ? bmse000387 1 27 ? ? bmse000387 1 28 ? ? bmse000387 1 29 ? ? bmse000387 1 30 ? ? bmse000387 1 31 ? ? bmse000387 1 32 ? ? bmse000387 1 33 ? ? bmse000387 1 34 ? ? bmse000387 1 35 ? ? bmse000387 1 36 ? ? bmse000387 1 37 ? ? bmse000387 1 38 ? ? bmse000387 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 70.943 ? Height bmse000387 1 2 75.520 ? Height bmse000387 1 3 96.638 ? Height bmse000387 1 4 98.986 ? Height bmse000387 1 5 48.418 ? Height bmse000387 1 6 61.209 ? Height bmse000387 1 7 84.442 ? Height bmse000387 1 8 68.821 ? Height bmse000387 1 9 85.318 ? Height bmse000387 1 10 81.392 ? Height bmse000387 1 11 16.006 ? Height bmse000387 1 12 18.529 ? Height bmse000387 1 13 29.368 ? Height bmse000387 1 14 28.991 ? Height bmse000387 1 15 20.376 ? Height bmse000387 1 16 17.358 ? Height bmse000387 1 17 65.476 ? Height bmse000387 1 18 63.228 ? Height bmse000387 1 19 47.651 ? Height bmse000387 1 20 44.907 ? Height bmse000387 1 21 47.335 ? Height bmse000387 1 22 44.297 ? Height bmse000387 1 23 21.525 ? Height bmse000387 1 24 27.535 ? Height bmse000387 1 25 24.300 ? Height bmse000387 1 26 30.769 ? Height bmse000387 1 27 37.615 ? Height bmse000387 1 28 30.535 ? Height bmse000387 1 29 33.208 ? Height bmse000387 1 30 34.045 ? Height bmse000387 1 31 56.984 ? Height bmse000387 1 32 51.758 ? Height bmse000387 1 33 53.905 ? Height bmse000387 1 34 50.426 ? Height bmse000387 1 35 28.736 ? Height bmse000387 1 36 39.851 ? Height bmse000387 1 37 67.295 ? Height bmse000387 1 38 34.924 ? Height bmse000387 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 7.543 ? bmse000387 1 2 1 7.511 ? bmse000387 1 3 1 7.074 ? bmse000387 1 4 1 7.072 ? bmse000387 1 5 1 7.017 ? bmse000387 1 6 1 7.002 ? bmse000387 1 7 1 6.884 ? bmse000387 1 8 1 6.867 ? bmse000387 1 9 1 6.273 ? bmse000387 1 10 1 6.241 ? bmse000387 1 11 1 5.341 ? bmse000387 1 12 1 5.332 ? bmse000387 1 13 1 5.320 ? bmse000387 1 14 1 5.311 ? bmse000387 1 15 1 5.300 ? bmse000387 1 16 1 5.290 ? bmse000387 1 17 1 4.260 ? bmse000387 1 18 1 4.252 ? bmse000387 1 19 1 3.878 ? bmse000387 1 20 1 3.873 ? bmse000387 1 21 1 3.859 ? bmse000387 1 22 1 3.853 ? bmse000387 1 23 1 2.227 ? bmse000387 1 24 1 2.221 ? bmse000387 1 25 1 2.212 ? bmse000387 1 26 1 2.200 ? bmse000387 1 27 1 2.195 ? bmse000387 1 28 1 2.187 ? bmse000387 1 29 1 2.169 ? bmse000387 1 30 1 2.162 ? bmse000387 1 31 1 2.139 ? bmse000387 1 32 1 2.133 ? bmse000387 1 33 1 2.062 ? bmse000387 1 34 1 2.045 ? bmse000387 1 35 1 2.037 ? bmse000387 1 36 1 2.032 ? bmse000387 1 37 1 2.023 ? bmse000387 1 38 1 1.997 ? bmse000387 1 stop_ save_ save_spectral_peak_13C _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_13C _Spectral_peak_list.Entry_ID bmse000387 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 27777.7777777778 ? ? bmse000387 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000387 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000387 2 2 ? ? bmse000387 2 3 ? ? bmse000387 2 4 ? ? bmse000387 2 5 ? ? bmse000387 2 6 ? ? bmse000387 2 7 ? ? bmse000387 2 8 ? ? bmse000387 2 9 ? ? bmse000387 2 10 ? ? bmse000387 2 11 ? ? bmse000387 2 12 ? ? bmse000387 2 13 ? ? bmse000387 2 14 ? ? bmse000387 2 15 ? ? bmse000387 2 16 ? ? bmse000387 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 183.678 ? s bmse000387 2 2 1 171.868 ? s bmse000387 2 3 1 150.165 ? s bmse000387 2 4 1 148.839 ? s bmse000387 2 5 1 147.076 ? s bmse000387 2 6 1 129.438 ? s bmse000387 2 7 1 125.462 ? s bmse000387 2 8 1 118.888 ? s bmse000387 2 9 1 117.701 ? s bmse000387 2 10 1 117.029 ? s bmse000387 2 11 1 79.613 ? s bmse000387 2 12 1 75.635 ? s bmse000387 2 13 1 73.86 ? s bmse000387 2 14 1 73.472 ? s bmse000387 2 15 1 41.193 ? s bmse000387 2 16 1 40.043 ? s bmse000387 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 183.678 ? ? ? 1 1 1 C16 ? bmse000387 2 2 1 ? ? 171.868 ? ? ? 1 1 1 C17 ? bmse000387 2 3 1 ? ? 150.165 ? ? ? 1 1 1 C23 ? bmse000387 2 3 1 ? ? 150.165 ? ? ? 1 1 1 C25 ? bmse000387 2 4 1 ? ? 148.839 ? ? ? 1 1 1 C19 ? bmse000387 2 5 1 ? ? 147.076 ? ? ? 1 1 1 C23 ? bmse000387 2 5 1 ? ? 147.076 ? ? ? 1 1 1 C25 ? bmse000387 2 6 1 ? ? 129.438 ? ? ? 1 1 1 C20 ? bmse000387 2 7 1 ? ? 125.462 ? ? ? 1 1 1 C22 ? bmse000387 2 8 1 ? ? 118.888 ? ? ? 1 1 1 C24 ? bmse000387 2 9 1 ? ? 117.701 ? ? ? 1 1 1 C21 ? bmse000387 2 10 1 ? ? 117.029 ? ? ? 1 1 1 C18 ? bmse000387 2 11 1 ? ? 79.613 ? ? ? 1 1 1 C10 ? bmse000387 2 12 1 ? ? 75.635 ? ? ? 1 1 1 C14 ? bmse000387 2 13 1 ? ? 73.86 ? ? ? 1 1 1 C11 ? bmse000387 2 14 1 ? ? 73.472 ? ? ? 1 1 1 C15 ? bmse000387 2 15 1 ? ? 41.193 ? ? ? 1 1 1 C12 ? bmse000387 2 16 1 ? ? 40.043 ? ? ? 1 1 1 C13 ? bmse000387 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 ? ? bmse000387 2 2 ? ? bmse000387 2 3 ? ? bmse000387 2 4 ? ? bmse000387 2 5 ? ? bmse000387 2 6 ? ? bmse000387 2 7 ? ? bmse000387 2 8 ? ? bmse000387 2 9 ? ? bmse000387 2 10 ? ? bmse000387 2 11 ? ? bmse000387 2 12 ? ? bmse000387 2 13 ? ? bmse000387 2 14 ? ? bmse000387 2 15 ? ? bmse000387 2 16 ? ? bmse000387 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 59.965 ? Height bmse000387 2 2 80.647 ? Height bmse000387 2 3 53.690 ? Height bmse000387 2 4 50.574 ? Height bmse000387 2 5 61.912 ? Height bmse000387 2 6 75.794 ? Height bmse000387 2 7 63.400 ? Height bmse000387 2 8 65.740 ? Height bmse000387 2 9 63.626 ? Height bmse000387 2 10 55.406 ? Height bmse000387 2 11 108.634 ? Height bmse000387 2 12 89.616 ? Height bmse000387 2 13 88.348 ? Height bmse000387 2 14 86.759 ? Height bmse000387 2 15 63.144 ? Height bmse000387 2 16 58.440 ? Height bmse000387 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 1 183.686 ? bmse000387 2 2 1 171.877 ? bmse000387 2 3 1 150.174 ? bmse000387 2 4 1 148.841 ? bmse000387 2 5 1 147.083 ? bmse000387 2 6 1 129.446 ? bmse000387 2 7 1 125.474 ? bmse000387 2 8 1 118.900 ? bmse000387 2 9 1 117.712 ? bmse000387 2 10 1 117.043 ? bmse000387 2 11 1 79.629 ? bmse000387 2 12 1 75.646 ? bmse000387 2 13 1 73.876 ? bmse000387 2 14 1 73.489 ? bmse000387 2 15 1 41.213 ? bmse000387 2 16 1 40.057 ? bmse000387 2 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000387 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 27662.5172890733 ? ? bmse000387 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000387 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000387 3 2 ? ? bmse000387 3 3 ? ? bmse000387 3 4 ? ? bmse000387 3 5 ? ? bmse000387 3 6 ? ? bmse000387 3 7 ? ? bmse000387 3 8 ? ? bmse000387 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 148.828 ? s bmse000387 3 2 1 125.454 ? s bmse000387 3 3 1 118.871 ? s bmse000387 3 4 1 117.683 ? s bmse000387 3 5 1 117.018 ? s bmse000387 3 6 1 75.622 ? s bmse000387 3 7 1 73.842 ? s bmse000387 3 8 1 73.459 ? s bmse000387 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 148.828 ? ? ? 1 1 1 C19 ? bmse000387 3 2 1 ? ? 125.454 ? ? ? 1 1 1 C22 ? bmse000387 3 3 1 ? ? 118.871 ? ? ? 1 1 1 C24 ? bmse000387 3 4 1 ? ? 117.683 ? ? ? 1 1 1 C21 ? bmse000387 3 5 1 ? ? 117.018 ? ? ? 1 1 1 C18 ? bmse000387 3 6 1 ? ? 75.622 ? ? ? 1 1 1 C14 ? bmse000387 3 7 1 ? ? 73.842 ? ? ? 1 1 1 C11 ? bmse000387 3 8 1 ? ? 73.459 ? ? ? 1 1 1 C15 ? bmse000387 3 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000387 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 27662.5172890733 ? ? bmse000387 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000387 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000387 4 2 ? ? bmse000387 4 3 ? ? bmse000387 4 4 ? ? bmse000387 4 5 ? ? bmse000387 4 6 ? ? bmse000387 4 7 ? ? bmse000387 4 8 ? ? bmse000387 4 9 ? ? bmse000387 4 10 ? ? bmse000387 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 1 148.828 ? positive ? s bmse000387 4 2 1 125.454 ? positive ? s bmse000387 4 3 1 118.871 ? positive ? s bmse000387 4 4 1 117.683 ? positive ? s bmse000387 4 5 1 117.018 ? positive ? s bmse000387 4 6 1 75.622 ? positive ? s bmse000387 4 7 1 73.842 ? positive ? s bmse000387 4 8 1 73.459 ? positive ? s bmse000387 4 9 1 41.179 ? negative ? s bmse000387 4 10 1 40.023 ? negative ? s bmse000387 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 148.828 ? ? ? 1 1 1 C19 ? bmse000387 4 2 1 ? ? 125.454 ? ? ? 1 1 1 C22 ? bmse000387 4 3 1 ? ? 118.871 ? ? ? 1 1 1 C24 ? bmse000387 4 4 1 ? ? 117.683 ? ? ? 1 1 1 C21 ? bmse000387 4 5 1 ? ? 117.018 ? ? ? 1 1 1 C18 ? bmse000387 4 6 1 ? ? 75.622 ? ? ? 1 1 1 C14 ? bmse000387 4 7 1 ? ? 73.842 ? ? ? 1 1 1 C11 ? bmse000387 4 8 1 ? ? 73.459 ? ? ? 1 1 1 C15 ? bmse000387 4 9 1 ? ? 41.179 ? ? ? 1 1 1 C12 ? bmse000387 4 10 1 ? ? 40.023 ? ? ? 1 1 1 C13 ? bmse000387 4 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000387 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 7002.80112044818 ? ? bmse000387 5 2 C 13 "Full C" ? 22434.0998317442 ? ? bmse000387 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 ? ? bmse000387 5 3 $software_3 ? ? bmse000387 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000387 5 2 ? ? bmse000387 5 3 ? ? bmse000387 5 4 ? ? bmse000387 5 5 ? ? bmse000387 5 6 ? ? bmse000387 5 7 ? ? bmse000387 5 8 ? ? bmse000387 5 9 ? ? bmse000387 5 10 ? ? bmse000387 5 11 ? ? bmse000387 5 12 ? ? bmse000387 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.427 ? ? bmse000387 5 1 2 148.119 ? ? bmse000387 5 2 1 6.909 ? ? bmse000387 5 2 2 125.092 ? ? bmse000387 5 3 1 6.776 ? ? bmse000387 5 3 2 118.513 ? ? bmse000387 5 4 1 6.977 ? ? bmse000387 5 4 2 117.438 ? ? bmse000387 5 5 1 6.159 ? ? bmse000387 5 5 2 116.722 ? ? bmse000387 5 6 1 3.763 ? ? bmse000387 5 6 2 75.191 ? ? bmse000387 5 7 1 5.218 ? ? bmse000387 5 7 2 73.492 ? ? bmse000387 5 8 1 4.156 ? ? bmse000387 5 8 2 72.836 ? ? bmse000387 5 9 1 2.102 ? ? bmse000387 5 9 2 40.754 ? ? bmse000387 5 10 1 1.918 ? ? bmse000387 5 10 2 40.741 ? ? bmse000387 5 11 1 2.048 ? ? bmse000387 5 11 2 39.372 ? ? bmse000387 5 12 1 1.939 ? ? bmse000387 5 12 2 39.346 ? ? bmse000387 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 7.427 ? ? ? 1 1 1 H38 ? bmse000387 5 1 2 ? ? 148.119 ? ? ? 1 1 1 C19 "Long range coupling with peak(s) to c18" bmse000387 5 2 1 ? ? 6.909 ? ? ? 1 1 1 H40 ? bmse000387 5 2 2 ? ? 125.092 ? ? ? 1 1 1 C22 "Long range coupling with peak(s) to c24" bmse000387 5 3 1 ? ? 6.776 ? ? ? 1 1 1 H41 ? bmse000387 5 3 2 ? ? 118.513 ? ? ? 1 1 1 C24 ? bmse000387 5 4 1 ? ? 6.977 ? ? ? 1 1 1 H39 ? bmse000387 5 4 2 ? ? 117.438 ? ? ? 1 1 1 C21 ? bmse000387 5 5 1 ? ? 6.159 ? ? ? 1 1 1 H37 ? bmse000387 5 5 2 ? ? 116.722 ? ? ? 1 1 1 C18 ? bmse000387 5 6 1 ? ? 3.763 ? ? ? 1 1 1 H31 ? bmse000387 5 6 2 ? ? 75.191 ? ? ? 1 1 1 C14 "Long range coupling with peak(s) to c11, 15" bmse000387 5 7 1 ? ? 5.218 ? ? ? 1 1 1 H26 ? bmse000387 5 7 2 ? ? 73.492 ? ? ? 1 1 1 C11 "Long range coupling with peak(s) to c12" bmse000387 5 8 1 ? ? 4.156 ? ? ? 1 1 1 H32 ? bmse000387 5 8 2 ? ? 72.836 ? ? ? 1 1 1 C15 ? bmse000387 5 9 1 ? ? 2.102 ? ? ? 1 1 1 H27 ? bmse000387 5 9 1 ? ? 2.102 ? ? ? 1 1 1 H28 ? bmse000387 5 9 1 ? ? 2.102 ? ? ? 1 1 1 H29 ? bmse000387 5 9 1 ? ? 2.102 ? ? ? 1 1 1 H30 ? bmse000387 5 9 2 ? ? 40.754 ? ? ? 1 1 1 C12 ? bmse000387 5 10 1 ? ? 1.918 ? ? ? 1 1 1 H27 ? bmse000387 5 10 1 ? ? 1.918 ? ? ? 1 1 1 H28 ? bmse000387 5 10 1 ? ? 1.918 ? ? ? 1 1 1 H29 ? bmse000387 5 10 1 ? ? 1.918 ? ? ? 1 1 1 H30 ? bmse000387 5 10 2 ? ? 40.741 ? ? ? 1 1 1 C12 ? bmse000387 5 11 1 ? ? 2.048 ? ? ? 1 1 1 H27 ? bmse000387 5 11 1 ? ? 2.048 ? ? ? 1 1 1 H28 ? bmse000387 5 11 1 ? ? 2.048 ? ? ? 1 1 1 H29 ? bmse000387 5 11 1 ? ? 2.048 ? ? ? 1 1 1 H30 ? bmse000387 5 11 2 ? ? 39.372 ? ? ? 1 1 1 C13 ? bmse000387 5 12 1 ? ? 1.939 ? ? ? 1 1 1 H27 ? bmse000387 5 12 1 ? ? 1.939 ? ? ? 1 1 1 H28 ? bmse000387 5 12 1 ? ? 1.939 ? ? ? 1 1 1 H29 ? bmse000387 5 12 1 ? ? 1.939 ? ? ? 1 1 1 H30 ? bmse000387 5 12 2 ? ? 39.346 ? ? ? 1 1 1 C13 ? bmse000387 5 stop_ save_ save_spectral_peak_1H_13C_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HMBC _Spectral_peak_list.Entry_ID bmse000387 _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]-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" ? 6510.41666666667 ? ? bmse000387 6 2 C 13 "Full C" ? 27662.5172890733 ? ? bmse000387 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 ? ? bmse000387 6 3 $software_3 ? ? bmse000387 6 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000387 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.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 2.024 ? ? bmse000387 6 1 2 183.326 ? ? bmse000387 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_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 ? ? 2.024 ? ? ? 1 1 1 H27 ? bmse000387 6 1 1 ? ? 2.024 ? ? ? 1 1 1 H28 ? bmse000387 6 1 1 ? ? 2.024 ? ? ? 1 1 1 H29 ? bmse000387 6 1 1 ? ? 2.024 ? ? ? 1 1 1 H30 ? bmse000387 6 1 2 ? ? 183.326 ? ? ? 1 1 1 C16 ? bmse000387 6 stop_ save_