data_bmse000762 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000762 _Entry.Title neostigmine _Entry.Version_type update _Entry.Submission_date 2010-07-19 _Entry.Accession_date 2010-07-19 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2010-07-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name neostigmine loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Francisca Jofre ? ? ? bmse000762 2 Mark Anderson ? E. ? bmse000762 3 John Markley ? L. ? bmse000762 4 Ravi Rapolu ? ? ? bmse000762 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 bmse000762 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000762 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 14 bmse000762 "1H chemical shifts" 25 bmse000762 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2010-07-19 2010-07-19 original BMRB "Original spectra from MMC" bmse000762 2 2010-08-06 2010-07-28 update Author "1H_13C_HSQC data updated" bmse000762 3 2010-10-08 2010-10-08 update BMRB "Removed empty loops for database compliance" bmse000762 4 2010-10-12 2010-10-12 update BMRB "Corrected C Atom_group in chem shift reference" bmse000762 5 2010-11-16 2010-11-16 update BMRB "Updated chem comp Paramagnetic and Aromatic" bmse000762 6 2010-12-01 2010-12-01 update Author "Assignments, 13C transition lists, 1H transition lists by Francisca Jofre" bmse000762 7 2011-01-20 2011-01-20 update BMRB "Updated chem_comp and atom nomenclature to eliminate ions, hydrates, etc." bmse000762 8 2011-01-26 2011-01-26 update BMRB "Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C" bmse000762 9 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000762 10 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000762 11 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000762 12 2012-04-24 2012-04-24 update BMRB "removed existing assignments, existing spectral peaks" bmse000762 13 2012-04-24 2012-04-24 update BMRB "Updating transitions; fixed peak description" bmse000762 14 2012-04-30 2012-04-30 update BMRB "removed existing assignments, existing spectral peaks" bmse000762 15 2012-04-30 2012-04-30 update BMRB "Updating transitions; fixed peak description" bmse000762 16 2012-07-24 2012-07-24 update BMRB "Fixed potential erros in assigned chemical shifts" bmse000762 17 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 111677888 to database loop" bmse000762 18 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000762 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000762 _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. ? bmse000762 1 2 T. Barrett T. ? ? bmse000762 1 3 D. Benson D. A. ? bmse000762 1 4 S. Bryant S. H. ? bmse000762 1 5 K. Canese K. ? ? bmse000762 1 6 V. Chetvenin V. ? ? bmse000762 1 7 D. Church D. M. ? bmse000762 1 8 M. DiCuccio M. ? ? bmse000762 1 9 R. Edgar R. ? ? bmse000762 1 10 S. Federhen S. ? ? bmse000762 1 11 L. Geer L. Y. ? bmse000762 1 12 W. Helmberg W. ? ? bmse000762 1 13 Y. Kapustin Y. ? ? bmse000762 1 14 D. Kenton D. L. ? bmse000762 1 15 O. Khovayko O. ? ? bmse000762 1 16 D. Lipman D. J. ? bmse000762 1 17 T. Madden T. L. ? bmse000762 1 18 D. Maglott D. R. ? bmse000762 1 19 J. Ostell J. ? ? bmse000762 1 20 K. Pruitt K. D. ? bmse000762 1 21 G. Schuler G. D. ? bmse000762 1 22 L. Schriml L. M. ? bmse000762 1 23 E. Sequeira E. ? ? bmse000762 1 24 S. Sherry S. T. ? bmse000762 1 25 K. Sirotkin K. ? ? bmse000762 1 26 A. Souvorov A. ? ? bmse000762 1 27 G. Starchenko G. ? ? bmse000762 1 28 T. Suzek T. O. ? bmse000762 1 29 R. Tatusov R. ? ? bmse000762 1 30 T. Tatusova T. A. ? bmse000762 1 31 L. Bagner L. ? ? bmse000762 1 32 E. Yaschenko E. ? ? bmse000762 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000762 _Assembly.ID 1 _Assembly.Name neostigmine _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 neostigmine 1 $neostigmine yes native no no ? ? ? bmse000762 1 stop_ save_ save_neostigmine _Entity.Sf_category entity _Entity.Sf_framecode neostigmine _Entity.Entry_ID bmse000762 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name neostigmine _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 bmse000762 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 bmse000762 _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 $neostigmine . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000762 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 bmse000762 _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 $neostigmine . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000762 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000762 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name neostigmine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000762 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1 ; _Chem_comp.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C12 H19 N2 O2 +' _Chem_comp.Formula_weight 223.29146 _Chem_comp.Formula_mono_iso_wt_nat 223.1446528645 _Chem_comp.Formula_mono_iso_wt_13C 235.1849109181 _Chem_comp.Formula_mono_iso_wt_15N 225.1387226509 _Chem_comp.Formula_mono_iso_wt_13C_15N 237.1789807045 _Chem_comp.Image_file_name standards/neostigmine/lit/4456.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/neostigmine/lit/4456.mol _Chem_comp.Struct_file_format MDL _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details ? _Chem_comp.DB_query_date ? _Chem_comp.DB_last_query_revised_last_date ? loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID Neostigmine synonym bmse000762 1 "3-Trimethylammoniumphenyl N,N-dimethylcarbamate" synonym bmse000762 1 Vagostigmine synonym bmse000762 1 Vagostigmin synonym bmse000762 1 Prostigmine synonym bmse000762 1 3-[(dimethylcarbamoyl)oxy]-N,N,N-trimethylanilinium synonym bmse000762 1 "[3-(dimethylcarbamoyloxy)phenyl]-trimethyl-azanium; sulfonatooxymethane" synonym bmse000762 1 "(m-Hydroxyphenyl)trimethylammonium dimethylcarbamate" synonym bmse000762 1 Eustigmine synonym bmse000762 1 Eustigmin synonym bmse000762 1 "[3-(dimethylcarbamoyloxy)phenyl]-trimethyl-azanium bromide" synonym bmse000762 1 m-Trimethylammoniumphenyldimethylcarbamate synonym bmse000762 1 3-{[(dimethylamino)carbonyl]oxy}-N,N,N-trimethylanilinium synonym bmse000762 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 [3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium PUBCHEM_IUPAC_NAME bmse000762 1 [3-(dimethylcarbamoyloxy)phenyl]-trimethyl-ammonium PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000762 1 [3-(dimethylcarbamoyloxy)phenyl]-trimethyl-ammonium PUBCHEM_IUPAC_OPENEYE_NAME bmse000762 1 [3-[dimethylamino(oxo)methoxy]phenyl]-trimethylammonium PUBCHEM_IUPAC_CAS_NAME bmse000762 1 [3-(dimethylcarbamoyloxy)phenyl]-trimethyl-azanium PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000762 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C bmse000762 1 isomeric CN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C bmse000762 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O1 O ? ? ? ? 3.7320 -0.7500 bmse000762 1 O2 O ? ? ? ? 4.5981 -2.2500 bmse000762 1 N3 N ? ? ? ? 5.4641 2.2500 bmse000762 1 N4 N ? ? ? ? 2.8660 -2.2500 bmse000762 1 C5 C ? ? ? ? 5.4641 1.2500 bmse000762 1 C6 C ? ? ? ? 5.4641 3.2500 bmse000762 1 C7 C ? ? ? ? 6.4641 2.2500 bmse000762 1 C8 C ? ? ? ? 4.4641 2.2500 bmse000762 1 C9 C ? ? ? ? 4.5981 0.7500 bmse000762 1 C10 C ? ? ? ? 6.3301 0.7500 bmse000762 1 C11 C ? ? ? ? 4.5981 -0.2500 bmse000762 1 C12 C ? ? ? ? 6.3301 -0.2500 bmse000762 1 C13 C ? ? ? ? 5.4641 -0.7500 bmse000762 1 C14 C ? ? ? ? 3.7320 -1.7500 bmse000762 1 C15 C ? ? ? ? 2.8660 -3.2500 bmse000762 1 C16 C ? ? ? ? 2.0000 -1.7500 bmse000762 1 H17 H ? ? ? ? 6.0841 3.2500 bmse000762 1 H18 H ? ? ? ? 5.4641 3.8700 bmse000762 1 H19 H ? ? ? ? 4.8441 3.2500 bmse000762 1 H20 H ? ? ? ? 6.4641 1.6300 bmse000762 1 H21 H ? ? ? ? 7.0841 2.2500 bmse000762 1 H22 H ? ? ? ? 6.4641 2.8700 bmse000762 1 H23 H ? ? ? ? 4.4641 2.8700 bmse000762 1 H24 H ? ? ? ? 3.8441 2.2500 bmse000762 1 H25 H ? ? ? ? 4.4641 1.6300 bmse000762 1 H26 H ? ? ? ? 4.0611 1.0600 bmse000762 1 H27 H ? ? ? ? 6.8671 1.0600 bmse000762 1 H28 H ? ? ? ? 6.8671 -0.5600 bmse000762 1 H29 H ? ? ? ? 5.4641 -1.3700 bmse000762 1 H30 H ? ? ? ? 2.2460 -3.2500 bmse000762 1 H31 H ? ? ? ? 2.8660 -3.8700 bmse000762 1 H32 H ? ? ? ? 3.4860 -3.2500 bmse000762 1 H33 H ? ? ? ? 2.3100 -1.2131 bmse000762 1 H34 H ? ? ? ? 1.4631 -1.4400 bmse000762 1 H35 H ? ? ? ? 1.6900 -2.2869 bmse000762 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 ? bmse000762 1 O2 O2 ? bmse000762 1 N3 N3 ? bmse000762 1 N4 N4 ? bmse000762 1 C5 C5 ? bmse000762 1 C6 C6 ? bmse000762 1 C7 C7 ? bmse000762 1 C8 C8 ? bmse000762 1 C9 C9 ? bmse000762 1 C10 C10 ? bmse000762 1 C11 C11 ? bmse000762 1 C12 C12 ? bmse000762 1 C13 C13 ? bmse000762 1 C14 C14 ? bmse000762 1 C15 C15 ? bmse000762 1 C16 C16 ? bmse000762 1 H17 H17 ? bmse000762 1 H18 H18 ? bmse000762 1 H19 H19 ? bmse000762 1 H20 H20 ? bmse000762 1 H21 H21 ? bmse000762 1 H22 H22 ? bmse000762 1 H23 H23 ? bmse000762 1 H24 H24 ? bmse000762 1 H25 H25 ? bmse000762 1 H26 H26 ? bmse000762 1 H27 H27 ? bmse000762 1 H28 H28 ? bmse000762 1 H29 H29 ? bmse000762 1 H30 H30 ? bmse000762 1 H31 H31 ? bmse000762 1 H32 H32 ? bmse000762 1 H33 H33 ? bmse000762 1 H34 H34 ? bmse000762 1 H35 H35 ? bmse000762 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING O1 C11 ? bmse000762 1 2 covalent SING O1 C14 ? bmse000762 1 3 covalent DOUB O2 C14 ? bmse000762 1 4 covalent SING N3 C5 ? bmse000762 1 5 covalent SING N3 C6 ? bmse000762 1 6 covalent SING N3 C7 ? bmse000762 1 7 covalent SING N3 C8 ? bmse000762 1 8 covalent SING N4 C14 ? bmse000762 1 9 covalent SING N4 C15 ? bmse000762 1 10 covalent SING N4 C16 ? bmse000762 1 11 covalent DOUB C5 C9 ? bmse000762 1 12 covalent SING C5 C10 ? bmse000762 1 13 covalent SING C6 H17 ? bmse000762 1 14 covalent SING C6 H18 ? bmse000762 1 15 covalent SING C6 H19 ? bmse000762 1 16 covalent SING C7 H20 ? bmse000762 1 17 covalent SING C7 H21 ? bmse000762 1 18 covalent SING C7 H22 ? bmse000762 1 19 covalent SING C8 H23 ? bmse000762 1 20 covalent SING C8 H24 ? bmse000762 1 21 covalent SING C8 H25 ? bmse000762 1 22 covalent SING C9 C11 ? bmse000762 1 23 covalent SING C9 H26 ? bmse000762 1 24 covalent DOUB C10 C12 ? bmse000762 1 25 covalent SING C10 H27 ? bmse000762 1 26 covalent DOUB C11 C13 ? bmse000762 1 27 covalent SING C12 C13 ? bmse000762 1 28 covalent SING C12 H28 ? bmse000762 1 29 covalent SING C13 H29 ? bmse000762 1 30 covalent SING C15 H30 ? bmse000762 1 31 covalent SING C15 H31 ? bmse000762 1 32 covalent SING C15 H32 ? bmse000762 1 33 covalent SING C16 H33 ? bmse000762 1 34 covalent SING C16 H34 ? bmse000762 1 35 covalent SING C16 H35 ? bmse000762 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 111677888 sid ? neostigmine ? "matching entry" ? bmse000762 1 yes PubChem 4456 cid ? neostigmine ? "matching entry" ? bmse000762 1 no PubChem 9467 sid ? neostigmine ? "matching entry" ? bmse000762 1 no PubChem 93165415 sid ? neostigmine ? "matching entry" ? bmse000762 1 no PubChem 866380 sid ? neostigmine ? "matching entry" ? bmse000762 1 no PubChem 87691541 sid ? neostigmine ? "matching entry" ? bmse000762 1 no PubChem 29223551 sid ? neostigmine ? "matching entry" ? bmse000762 1 no PubChem 48416319 sid ? neostigmine ? "matching entry" ? bmse000762 1 no PubChem 11373762 sid ? neostigmine ? "matching entry" ? bmse000762 1 no "CAS Registry" 59-99-4 "registry number" ? neostigmine ? "matching entry" ? bmse000762 1 no "CAS Registry" 51-60-5 "registry number" ? neostigmine ? "matching entry" ? bmse000762 1 no ChEBI CHEBI:7514 ? ? neostigmine ? "matching entry" ? bmse000762 1 no "EPA DSSTox" 23360 ? ? neostigmine ? "matching entry" ? bmse000762 1 no ChemSpider 4301 ? ? neostigmine ? "matching entry" ? bmse000762 1 no ChemBank KBioGR_000623 ? ? neostigmine ? "matching entry" ? bmse000762 1 no KEGG C07258 "compound ID" ? neostigmine ? "matching entry" ? bmse000762 1 no NMRShiftDB 20200212 ? ? neostigmine ? "matching entry" ? bmse000762 1 no ZINC ZINC00001792 ? ? neostigmine ? "matching entry" ? bmse000762 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 bmse000762 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000762 _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 neostigmine "natural abundance" 1 $neostigmine ? Solute 100 ? ? mM ? sigma/aldrich Neostigmine ? bmse000762 1 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000762 1 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000762 1 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000762 1 5 DSS ? ? ? ? Reference 500 ? ? uM ? ? ? ? bmse000762 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 bmse000762 _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 bmse000762 1 temperature 298 ? K bmse000762 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000762 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000762 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000762 1 Processing bmse000762 1 "Data analysis" bmse000762 1 "Peak picking" bmse000762 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000762 _Software.ID 2 _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." ? ? bmse000762 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000762 2 "Peak picking" bmse000762 2 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000762 _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 bmse000762 _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 ? ? bmse000762 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000762 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000762 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000762 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000762 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000762 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000762 1 8 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000762 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/neostigmine/nmr/bmse000762/1H/ "Time-domain (raw spectral data)" ? bmse000762 1 1 standards/neostigmine/nmr/bmse000762/spectra_png/1H.png "Spectral image" ? bmse000762 1 2 standards/neostigmine/nmr/bmse000762/HH_TOCSY/ "Time-domain (raw spectral data)" ? bmse000762 1 2 standards/neostigmine/nmr/bmse000762/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000762 1 3 standards/neostigmine/nmr/bmse000762/13C/ "Time-domain (raw spectral data)" ? bmse000762 1 3 standards/neostigmine/nmr/bmse000762/spectra_png/13C.png "Spectral image" ? bmse000762 1 4 standards/neostigmine/nmr/bmse000762/DEPT_90/ "Time-domain (raw spectral data)" ? bmse000762 1 4 standards/neostigmine/nmr/bmse000762/spectra_png/DEPT_90.png "Spectral image" ? bmse000762 1 5 standards/neostigmine/nmr/bmse000762/DEPT_135/ "Time-domain (raw spectral data)" ? bmse000762 1 5 standards/neostigmine/nmr/bmse000762/spectra_png/DEPT_135.png "Spectral image" ? bmse000762 1 6 standards/neostigmine/nmr/bmse000762/1H_13C_HSQC/ "Time-domain (raw spectral data)" ? bmse000762 1 6 standards/neostigmine/nmr/bmse000762/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000762 1 7 standards/neostigmine/nmr/bmse000762/1H_13C_HMBC/ "Time-domain (raw spectral data)" ? bmse000762 1 7 standards/neostigmine/nmr/bmse000762/spectra_png/1H_13C_HMBC.png "Spectral image" ? bmse000762 1 8 standards/neostigmine/nmr/bmse000762/HH_COSY/ "Time-domain (raw spectral data)" ? bmse000762 1 8 standards/neostigmine/nmr/bmse000762/spectra_png/HH_COSY.png "Spectral image" ? bmse000762 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 bmse000762 _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 ? ? ? bmse000762 1 C 13 DSS "methyl carbon" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000762 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 bmse000762 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 "1D 1H" 1 $sample_1 bmse000762 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000762 1 3 "1D 13C" 1 $sample_1 bmse000762 1 4 "1D DEPT90" 1 $sample_1 bmse000762 1 5 "1D DEPT135" 1 $sample_1 bmse000762 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000762 1 7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000762 1 8 "2D [1H,1H]-COSY" 1 $sample_1 bmse000762 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 ? ? bmse000762 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 C6 C 13 149.865 ? ? 1 ? ? ? C6 ? bmse000762 1 2 1 1 1 C7 C 13 59.713 ? ? 1 ? ? ? C7 ? bmse000762 1 3 1 1 1 C8 C 13 59.713 ? ? 1 ? ? ? C8 ? bmse000762 1 4 1 1 1 C9 C 13 59.713 ? ? 1 ? ? ? C9 ? bmse000762 1 5 1 1 1 C10 C 13 117.259 ? ? 1 ? ? ? C10 ? bmse000762 1 6 1 1 1 C11 C 13 119.955 ? ? 1 ? ? ? C11 ? bmse000762 1 7 1 1 1 C12 C 13 154.484 ? ? 1 ? ? ? C12 ? bmse000762 1 8 1 1 1 C13 C 13 134.148 ? ? 1 ? ? ? C13 ? bmse000762 1 9 1 1 1 C14 C 13 126.987 ? ? 1 ? ? ? C14 ? bmse000762 1 10 1 1 1 C15 C 13 158.809 ? ? 1 ? ? ? C15 ? bmse000762 1 11 1 1 1 C16 C 13 38.993 ? ? 2 ? ? ? C16 ? bmse000762 1 12 1 1 1 C16 C 13 38.833 ? ? 2 ? ? ? C16 ? bmse000762 1 13 1 1 1 C17 C 13 38.993 ? ? 2 ? ? ? C17 ? bmse000762 1 14 1 1 1 C17 C 13 38.833 ? ? 2 ? ? ? C17 ? bmse000762 1 15 1 1 1 H18 H 1 3.667 ? ? 1 ? ? ? H18 ? bmse000762 1 16 1 1 1 H19 H 1 3.667 ? ? 1 ? ? ? H19 ? bmse000762 1 17 1 1 1 H20 H 1 3.667 ? ? 1 ? ? ? H20 ? bmse000762 1 18 1 1 1 H21 H 1 3.667 ? ? 1 ? ? ? H21 ? bmse000762 1 19 1 1 1 H22 H 1 3.667 ? ? 1 ? ? ? H22 ? bmse000762 1 20 1 1 1 H23 H 1 3.667 ? ? 1 ? ? ? H23 ? bmse000762 1 21 1 1 1 H24 H 1 3.667 ? ? 1 ? ? ? H24 ? bmse000762 1 22 1 1 1 H25 H 1 3.667 ? ? 1 ? ? ? H25 ? bmse000762 1 23 1 1 1 H26 H 1 3.667 ? ? 1 ? ? ? H26 ? bmse000762 1 24 1 1 1 H27 H 1 7.694 ? ? 4 ? ? ? H27 ? bmse000762 1 25 1 1 1 H28 H 1 7.768 ? ? 1 ? ? ? H28 ? bmse000762 1 26 1 1 1 H29 H 1 7.694 ? ? 4 ? ? ? H29 ? bmse000762 1 27 1 1 1 H30 H 1 7.389 ? ? 1 ? ? ? H30 ? bmse000762 1 28 1 1 1 H31 H 1 3.149 ? ? 2 ? ? ? H31 ? bmse000762 1 29 1 1 1 H31 H 1 3.005 ? ? 2 ? ? ? H31 ? bmse000762 1 30 1 1 1 H32 H 1 3.149 ? ? 2 ? ? ? H32 ? bmse000762 1 31 1 1 1 H32 H 1 3.005 ? ? 2 ? ? ? H32 ? bmse000762 1 32 1 1 1 H33 H 1 3.149 ? ? 2 ? ? ? H33 ? bmse000762 1 33 1 1 1 H33 H 1 3.005 ? ? 2 ? ? ? H33 ? bmse000762 1 34 1 1 1 H34 H 1 3.149 ? ? 2 ? ? ? H34 ? bmse000762 1 35 1 1 1 H34 H 1 3.005 ? ? 2 ? ? ? H34 ? bmse000762 1 36 1 1 1 H35 H 1 3.149 ? ? 2 ? ? ? H35 ? bmse000762 1 37 1 1 1 H35 H 1 3.005 ? ? 2 ? ? ? H35 ? bmse000762 1 38 1 1 1 H36 H 1 3.149 ? ? 2 ? ? ? H36 ? bmse000762 1 39 1 1 1 H36 H 1 3.005 ? ? 2 ? ? ? H36 ? bmse000762 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 11 bmse000762 1 1 13 bmse000762 1 2 12 bmse000762 1 2 14 bmse000762 1 3 24 bmse000762 1 3 26 bmse000762 1 4 28 bmse000762 1 4 30 bmse000762 1 4 32 bmse000762 1 4 34 bmse000762 1 4 36 bmse000762 1 4 38 bmse000762 1 5 29 bmse000762 1 5 31 bmse000762 1 5 33 bmse000762 1 5 35 bmse000762 1 5 37 bmse000762 1 5 39 bmse000762 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 bmse000762 _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" ? 6493.50649350649 ? ? bmse000762 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000762 1 2 $software_2 ? ? bmse000762 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000762 1 2 ? ? bmse000762 1 3 ? ? bmse000762 1 4 ? ? bmse000762 1 5 ? ? bmse000762 1 6 ? ? bmse000762 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 0.5 integration bmse000762 1 2 2 0.5 integration bmse000762 1 3 1 0.5 integration bmse000762 1 4 10 0.5 integration bmse000762 1 5 3 0.5 integration bmse000762 1 6 3 0.5 integration bmse000762 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.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.768 ? ? ? dd bmse000762 1 2 1 7.694 ? ? ? m bmse000762 1 3 1 7.389 ? ? ? d bmse000762 1 4 1 3.667 ? ? ? s bmse000762 1 5 1 3.149 ? ? ? s bmse000762 1 6 1 3.005 ? ? ? s bmse000762 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_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 7.768 ? ? ? 1 1 1 1 H28 ? bmse000762 1 2 1 ? ? 7.694 ? ? ? 1 1 1 1 H27 ? bmse000762 1 2 1 ? ? 7.694 ? ? ? 1 1 1 1 H29 ? bmse000762 1 3 1 ? ? 7.389 ? ? ? 1 1 1 1 H30 ? bmse000762 1 4 1 ? ? 3.667 ? ? ? 1 1 1 1 H18 ? bmse000762 1 4 1 ? ? 3.667 ? ? ? 1 1 1 1 H19 ? bmse000762 1 4 1 ? ? 3.667 ? ? ? 1 1 1 1 H20 ? bmse000762 1 4 1 ? ? 3.667 ? ? ? 1 1 1 1 H21 ? bmse000762 1 4 1 ? ? 3.667 ? ? ? 1 1 1 1 H22 ? bmse000762 1 4 1 ? ? 3.667 ? ? ? 1 1 1 1 H23 ? bmse000762 1 4 1 ? ? 3.667 ? ? ? 1 1 1 1 H24 ? bmse000762 1 4 1 ? ? 3.667 ? ? ? 1 1 1 1 H25 ? bmse000762 1 4 1 ? ? 3.667 ? ? ? 1 1 1 1 H26 ? bmse000762 1 5 1 ? ? 3.149 ? ? ? 1 1 1 1 H31 ? bmse000762 1 5 1 ? ? 3.149 ? ? ? 1 1 1 1 H32 ? bmse000762 1 5 1 ? ? 3.149 ? ? ? 1 1 1 1 H33 ? bmse000762 1 5 1 ? ? 3.149 ? ? ? 1 1 1 1 H34 ? bmse000762 1 5 1 ? ? 3.149 ? ? ? 1 1 1 1 H35 ? bmse000762 1 5 1 ? ? 3.149 ? ? ? 1 1 1 1 H36 ? bmse000762 1 6 1 ? ? 3.005 ? ? ? 1 1 1 1 H31 ? bmse000762 1 6 1 ? ? 3.005 ? ? ? 1 1 1 1 H32 ? bmse000762 1 6 1 ? ? 3.005 ? ? ? 1 1 1 1 H33 ? bmse000762 1 6 1 ? ? 3.005 ? ? ? 1 1 1 1 H34 ? bmse000762 1 6 1 ? ? 3.005 ? ? ? 1 1 1 1 H35 ? bmse000762 1 6 1 ? ? 3.005 ? ? ? 1 1 1 1 H36 ? bmse000762 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 ? ? bmse000762 1 2 ? ? bmse000762 1 3 ? ? bmse000762 1 4 ? ? bmse000762 1 5 ? ? bmse000762 1 6 ? ? bmse000762 1 7 ? ? bmse000762 1 8 ? ? bmse000762 1 9 ? ? bmse000762 1 10 ? ? bmse000762 1 11 ? ? bmse000762 1 12 ? ? bmse000762 1 13 ? ? bmse000762 1 14 ? ? bmse000762 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 24101086 ? Height bmse000762 1 2 24696040 ? Height bmse000762 1 3 38620236 ? Height bmse000762 1 4 39737216 ? Height bmse000762 1 5 54420376 ? Height bmse000762 1 6 53748776 ? Height bmse000762 1 7 63037732 ? Height bmse000762 1 8 67135680 ? Height bmse000762 1 9 25047958 ? Height bmse000762 1 10 32953586 ? Height bmse000762 1 11 28844584 ? Height bmse000762 1 12 1243262080 ? Height bmse000762 1 13 297781216 ? Height bmse000762 1 14 304042144 ? Height bmse000762 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 7.777 ? bmse000762 1 2 1 7.772 ? bmse000762 1 3 1 7.760 ? bmse000762 1 4 1 7.756 ? bmse000762 1 5 1 7.708 ? bmse000762 1 6 1 7.705 ? bmse000762 1 7 1 7.701 ? bmse000762 1 8 1 7.693 ? bmse000762 1 9 1 7.676 ? bmse000762 1 10 1 7.397 ? bmse000762 1 11 1 7.380 ? bmse000762 1 12 1 3.666 ? bmse000762 1 13 1 3.148 ? bmse000762 1 14 1 3.004 ? bmse000762 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 bmse000762 _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" ? 29761.9047619048 ? ? bmse000762 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000762 2 2 $software_2 ? ? bmse000762 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000762 2 2 ? ? bmse000762 2 3 ? ? bmse000762 2 4 ? ? bmse000762 2 5 ? ? bmse000762 2 6 ? ? bmse000762 2 7 ? ? bmse000762 2 8 ? ? bmse000762 2 9 ? ? bmse000762 2 10 ? ? bmse000762 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 158.809 ? ? ? ? bmse000762 2 2 1 154.484 ? ? ? ? bmse000762 2 3 1 149.865 ? ? ? ? bmse000762 2 4 1 134.148 ? ? ? ? bmse000762 2 5 1 126.987 ? ? ? ? bmse000762 2 6 1 119.955 ? ? ? ? bmse000762 2 7 1 117.259 ? ? ? ? bmse000762 2 8 1 59.713 ? ? ? ? bmse000762 2 9 1 38.993 ? ? ? ? bmse000762 2 10 1 38.833 ? ? ? ? bmse000762 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 158.809 ? ? ? 1 1 1 1 C15 ? bmse000762 2 2 1 ? ? 154.484 ? ? ? 1 1 1 1 C12 ? bmse000762 2 3 1 ? ? 149.865 ? ? ? 1 1 1 1 C6 ? bmse000762 2 4 1 ? ? 134.148 ? ? ? 1 1 1 1 C13 ? bmse000762 2 5 1 ? ? 126.987 ? ? ? 1 1 1 1 C14 ? bmse000762 2 6 1 ? ? 119.955 ? ? ? 1 1 1 1 C11 ? bmse000762 2 7 1 ? ? 117.259 ? ? ? 1 1 1 1 C10 ? bmse000762 2 8 1 ? ? 59.713 ? ? ? 1 1 1 1 C7 ? bmse000762 2 8 1 ? ? 59.713 ? ? ? 1 1 1 1 C8 ? bmse000762 2 8 1 ? ? 59.713 ? ? ? 1 1 1 1 C9 ? bmse000762 2 9 1 ? ? 38.993 ? ? ? 1 1 1 1 C16 ? bmse000762 2 9 1 ? ? 38.993 ? ? ? 1 1 1 1 C17 ? bmse000762 2 10 1 ? ? 38.833 ? ? ? 1 1 1 1 C16 ? bmse000762 2 10 1 ? ? 38.833 ? ? ? 1 1 1 1 C17 ? bmse000762 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 ? ? bmse000762 2 2 ? ? bmse000762 2 3 ? ? bmse000762 2 4 ? ? bmse000762 2 5 ? ? bmse000762 2 6 ? ? bmse000762 2 7 ? ? bmse000762 2 8 ? ? bmse000762 2 9 ? ? bmse000762 2 10 ? ? bmse000762 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 127064192 ? Height bmse000762 2 2 173070032 ? Height bmse000762 2 3 93361592 ? Height bmse000762 2 4 368674592 ? Height bmse000762 2 5 226218048 ? Height bmse000762 2 6 362490080 ? Height bmse000762 2 7 329868416 ? Height bmse000762 2 8 941407232 ? Height bmse000762 2 9 288065344 ? Height bmse000762 2 10 300584544 ? Height bmse000762 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 1 158.825 ? bmse000762 2 2 1 154.505 ? bmse000762 2 3 1 149.872 ? bmse000762 2 4 1 134.168 ? bmse000762 2 5 1 127.001 ? bmse000762 2 6 1 119.974 ? bmse000762 2 7 1 117.266 ? bmse000762 2 8 1 59.728 ? bmse000762 2 9 1 39.002 ? bmse000762 2 10 1 38.844 ? bmse000762 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 bmse000762 _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" ? 29761.9047619048 ? ? bmse000762 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000762 3 2 $software_2 ? ? bmse000762 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000762 3 2 ? ? bmse000762 3 3 ? ? bmse000762 3 4 ? ? bmse000762 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 134.146 ? ? ? ? bmse000762 3 2 1 126.985 ? ? ? ? bmse000762 3 3 1 119.953 ? ? ? ? bmse000762 3 4 1 117.257 ? ? ? ? bmse000762 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 134.146 ? ? ? 1 1 1 1 C13 ? bmse000762 3 2 1 ? ? 126.985 ? ? ? 1 1 1 1 C14 ? bmse000762 3 3 1 ? ? 119.953 ? ? ? 1 1 1 1 C11 ? bmse000762 3 4 1 ? ? 117.257 ? ? ? 1 1 1 1 C10 ? bmse000762 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 bmse000762 _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" ? 29761.9047619048 ? ? bmse000762 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000762 4 2 $software_2 ? ? bmse000762 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000762 4 2 ? ? bmse000762 4 3 ? ? bmse000762 4 4 ? ? bmse000762 4 5 ? ? bmse000762 4 6 ? ? bmse000762 4 7 ? ? bmse000762 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 1 131.343 ? positive ? ? bmse000762 4 2 1 124.183 ? positive ? ? bmse000762 4 3 1 117.150 ? positive ? ? bmse000762 4 4 1 114.455 ? positive ? ? bmse000762 4 5 1 56.906 ? positive ? ? bmse000762 4 6 1 36.186 ? positive ? ? bmse000762 4 7 1 36.027 ? positive ? ? bmse000762 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 131.343 ? ? ? 1 1 1 1 C13 ? bmse000762 4 2 1 ? ? 124.183 ? ? ? 1 1 1 1 C14 ? bmse000762 4 3 1 ? ? 117.150 ? ? ? 1 1 1 1 C11 ? bmse000762 4 4 1 ? ? 114.455 ? ? ? 1 1 1 1 C10 ? bmse000762 4 5 1 ? ? 56.906 ? ? ? 1 1 1 1 C7 ? bmse000762 4 5 1 ? ? 56.906 ? ? ? 1 1 1 1 C8 ? bmse000762 4 5 1 ? ? 56.906 ? ? ? 1 1 1 1 C9 ? bmse000762 4 6 1 ? ? 36.186 ? ? ? 1 1 1 1 C16 ? bmse000762 4 6 1 ? ? 36.186 ? ? ? 1 1 1 1 C17 ? bmse000762 4 7 1 ? ? 36.027 ? ? ? 1 1 1 1 C16 ? bmse000762 4 7 1 ? ? 36.027 ? ? ? 1 1 1 1 C17 ? bmse000762 4 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000762 _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" ? 6493.50649350649 ? ? bmse000762 5 2 C 13 "Full C" ? 18854.049891114 ? ? bmse000762 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 ? ? bmse000762 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000762 5 2 ? ? bmse000762 5 3 ? ? bmse000762 5 4 ? ? bmse000762 5 5 ? ? bmse000762 5 6 ? ? bmse000762 5 7 ? ? bmse000762 5 8 ? ? bmse000762 5 9 ? ? bmse000762 5 10 ? ? bmse000762 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.699 ? ? ? 1JCH bmse000762 5 1 2 134.186 ? ? ? 1JCH bmse000762 5 2 1 7.388 ? ? ? 1JCH bmse000762 5 2 2 126.986 ? ? ? 1JCH bmse000762 5 3 1 7.773 ? ? ? 1JCH bmse000762 5 3 2 119.956 ? ? ? 1JCH bmse000762 5 4 1 7.713 ? ? ? 1JCH bmse000762 5 4 2 117.295 ? ? ? 1JCH bmse000762 5 5 1 3.672 ? ? ? 1JCH bmse000762 5 5 2 59.777 ? ? ? 1JCH bmse000762 5 6 1 3.151 ? ? ? 1JCH bmse000762 5 6 2 38.885 ? ? ? 1JCH bmse000762 5 7 1 3.007 ? ? ? 1JCH bmse000762 5 7 2 39.056 ? ? ? 1JCH bmse000762 5 8 1 7.390 ? ? ? 1JCH bmse000762 5 8 2 134.028 ? ? ? 1JCH bmse000762 5 9 1 7.766 ? ? ? 1JCH bmse000762 5 9 2 134.025 ? ? ? 1JCH bmse000762 5 10 1 7.700 ? ? ? 1JCH bmse000762 5 10 2 119.970 ? ? ? 1JCH bmse000762 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 7.699 ? ? ? 1 1 1 1 H29 ? bmse000762 5 1 2 ? ? 134.186 ? ? ? 1 1 1 1 C13 ? bmse000762 5 2 1 ? ? 7.388 ? ? ? 1 1 1 1 H30 ? bmse000762 5 2 2 ? ? 126.986 ? ? ? 1 1 1 1 C14 ? bmse000762 5 3 1 ? ? 7.773 ? ? ? 1 1 1 1 H28 ? bmse000762 5 3 2 ? ? 119.956 ? ? ? 1 1 1 1 C11 ? bmse000762 5 4 1 ? ? 7.713 ? ? ? 1 1 1 1 H27 ? bmse000762 5 4 2 ? ? 117.295 ? ? ? 1 1 1 1 C10 ? bmse000762 5 5 1 ? ? 3.672 ? ? ? 1 1 1 1 H18 ? bmse000762 5 5 1 ? ? 3.672 ? ? ? 1 1 1 1 H19 ? bmse000762 5 5 1 ? ? 3.672 ? ? ? 1 1 1 1 H20 ? bmse000762 5 5 1 ? ? 3.672 ? ? ? 1 1 1 1 H21 ? bmse000762 5 5 1 ? ? 3.672 ? ? ? 1 1 1 1 H22 ? bmse000762 5 5 1 ? ? 3.672 ? ? ? 1 1 1 1 H23 ? bmse000762 5 5 1 ? ? 3.672 ? ? ? 1 1 1 1 H24 ? bmse000762 5 5 1 ? ? 3.672 ? ? ? 1 1 1 1 H25 ? bmse000762 5 5 1 ? ? 3.672 ? ? ? 1 1 1 1 H26 ? bmse000762 5 5 2 ? ? 59.777 ? ? ? 1 1 1 1 C7 ? bmse000762 5 5 2 ? ? 59.777 ? ? ? 1 1 1 1 C8 ? bmse000762 5 5 2 ? ? 59.777 ? ? ? 1 1 1 1 C9 ? bmse000762 5 6 1 ? ? 3.151 ? ? ? 1 1 1 1 H31 ? bmse000762 5 6 1 ? ? 3.151 ? ? ? 1 1 1 1 H32 ? bmse000762 5 6 1 ? ? 3.151 ? ? ? 1 1 1 1 H33 ? bmse000762 5 6 1 ? ? 3.151 ? ? ? 1 1 1 1 H34 ? bmse000762 5 6 1 ? ? 3.151 ? ? ? 1 1 1 1 H35 ? bmse000762 5 6 1 ? ? 3.151 ? ? ? 1 1 1 1 H36 ? bmse000762 5 6 2 ? ? 38.885 ? ? ? 1 1 1 1 C16 ? bmse000762 5 6 2 ? ? 38.885 ? ? ? 1 1 1 1 C17 ? bmse000762 5 7 1 ? ? 3.007 ? ? ? 1 1 1 1 H31 ? bmse000762 5 7 1 ? ? 3.007 ? ? ? 1 1 1 1 H32 ? bmse000762 5 7 1 ? ? 3.007 ? ? ? 1 1 1 1 H33 ? bmse000762 5 7 1 ? ? 3.007 ? ? ? 1 1 1 1 H34 ? bmse000762 5 7 1 ? ? 3.007 ? ? ? 1 1 1 1 H35 ? bmse000762 5 7 1 ? ? 3.007 ? ? ? 1 1 1 1 H36 ? bmse000762 5 7 2 ? ? 39.056 ? ? ? 1 1 1 1 C16 ? bmse000762 5 7 2 ? ? 39.056 ? ? ? 1 1 1 1 C17 ? bmse000762 5 8 1 ? ? 7.390 ? ? ? 1 1 1 1 H30 ? bmse000762 5 8 2 ? ? 134.028 ? ? ? 1 1 1 1 C13 ? bmse000762 5 9 1 ? ? 7.766 ? ? ? 1 1 1 1 H28 ? bmse000762 5 9 2 ? ? 134.025 ? ? ? 1 1 1 1 C13 ? bmse000762 5 10 1 ? ? 7.700 ? ? ? 1 1 1 1 H29 ? bmse000762 5 10 2 ? ? 119.970 ? ? ? 1 1 1 1 C11 ? bmse000762 5 stop_ save_ save_spectral_peak_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HMBC _Spectral_peak_list.Entry_ID bmse000762 _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" ? 6493.50649350649 ? ? bmse000762 6 2 C 13 "Full C" ? 29664.5950108848 ? ? bmse000762 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 ? ? bmse000762 6 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000762 6 2 ? ? bmse000762 6 3 ? ? bmse000762 6 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 3.149 ? ? ? LR bmse000762 6 1 2 158.899 ? ? ? LR bmse000762 6 2 1 3.004 ? ? ? LR bmse000762 6 2 2 158.899 ? ? ? LR bmse000762 6 3 1 3.668 ? ? ? LR bmse000762 6 3 2 150.009 ? ? ? LR bmse000762 6 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 3.149 ? ? ? 1 1 1 1 H31 ? bmse000762 6 1 1 ? ? 3.149 ? ? ? 1 1 1 1 H32 ? bmse000762 6 1 1 ? ? 3.149 ? ? ? 1 1 1 1 H33 ? bmse000762 6 1 1 ? ? 3.149 ? ? ? 1 1 1 1 H34 ? bmse000762 6 1 1 ? ? 3.149 ? ? ? 1 1 1 1 H35 ? bmse000762 6 1 1 ? ? 3.149 ? ? ? 1 1 1 1 H36 ? bmse000762 6 1 2 ? ? 158.899 ? ? ? 1 1 1 1 C15 ? bmse000762 6 2 1 ? ? 3.004 ? ? ? 1 1 1 1 H31 ? bmse000762 6 2 1 ? ? 3.004 ? ? ? 1 1 1 1 H32 ? bmse000762 6 2 1 ? ? 3.004 ? ? ? 1 1 1 1 H33 ? bmse000762 6 2 1 ? ? 3.004 ? ? ? 1 1 1 1 H34 ? bmse000762 6 2 1 ? ? 3.004 ? ? ? 1 1 1 1 H35 ? bmse000762 6 2 1 ? ? 3.004 ? ? ? 1 1 1 1 H36 ? bmse000762 6 2 2 ? ? 158.899 ? ? ? 1 1 1 1 C15 ? bmse000762 6 3 1 ? ? 3.668 ? ? ? 1 1 1 1 H18 ? bmse000762 6 3 1 ? ? 3.668 ? ? ? 1 1 1 1 H19 ? bmse000762 6 3 1 ? ? 3.668 ? ? ? 1 1 1 1 H20 ? bmse000762 6 3 1 ? ? 3.668 ? ? ? 1 1 1 1 H21 ? bmse000762 6 3 1 ? ? 3.668 ? ? ? 1 1 1 1 H22 ? bmse000762 6 3 1 ? ? 3.668 ? ? ? 1 1 1 1 H23 ? bmse000762 6 3 1 ? ? 3.668 ? ? ? 1 1 1 1 H24 ? bmse000762 6 3 1 ? ? 3.668 ? ? ? 1 1 1 1 H25 ? bmse000762 6 3 1 ? ? 3.668 ? ? ? 1 1 1 1 H26 ? bmse000762 6 3 2 ? ? 150.009 ? ? ? 1 1 1 1 C6 ? bmse000762 6 stop_ save_