data_bmse000758 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000758 _Entry.Title 5_methoxypsoralen _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 5_methoxypsoralen 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 ? ? ? bmse000758 2 Mark Anderson ? E. ? bmse000758 3 John Markley ? L. ? bmse000758 4 Ravi Rapolu ? ? ? bmse000758 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 bmse000758 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000758 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 12 bmse000758 "1H chemical shifts" 8 bmse000758 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" bmse000758 2 2010-08-06 2010-08-06 update Author "1H_13C_HSQC data updated" bmse000758 3 2010-10-08 2010-10-08 update BMRB "Removed empty loops for database compliance" bmse000758 4 2010-10-12 2010-10-12 update BMRB "Corrected C Atom_group in chem shift reference" bmse000758 5 2010-11-16 2010-11-16 update BMRB "Updated chem comp Paramagnetic and Aromatic" bmse000758 6 2010-12-01 2010-12-01 update Author "Assignments, 13C transition lists, 1H transition lists by Francisca Jofre" bmse000758 7 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000758 8 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000758 9 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000758 10 2012-07-24 2012-07-24 update BMRB "Fixed potential erros in assigned chemical shifts" bmse000758 11 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 111677886 to database loop" bmse000758 12 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000758 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000758 _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. ? bmse000758 1 2 T. Barrett T. ? ? bmse000758 1 3 D. Benson D. A. ? bmse000758 1 4 S. Bryant S. H. ? bmse000758 1 5 K. Canese K. ? ? bmse000758 1 6 V. Chetvenin V. ? ? bmse000758 1 7 D. Church D. M. ? bmse000758 1 8 M. DiCuccio M. ? ? bmse000758 1 9 R. Edgar R. ? ? bmse000758 1 10 S. Federhen S. ? ? bmse000758 1 11 L. Geer L. Y. ? bmse000758 1 12 W. Helmberg W. ? ? bmse000758 1 13 Y. Kapustin Y. ? ? bmse000758 1 14 D. Kenton D. L. ? bmse000758 1 15 O. Khovayko O. ? ? bmse000758 1 16 D. Lipman D. J. ? bmse000758 1 17 T. Madden T. L. ? bmse000758 1 18 D. Maglott D. R. ? bmse000758 1 19 J. Ostell J. ? ? bmse000758 1 20 K. Pruitt K. D. ? bmse000758 1 21 G. Schuler G. D. ? bmse000758 1 22 L. Schriml L. M. ? bmse000758 1 23 E. Sequeira E. ? ? bmse000758 1 24 S. Sherry S. T. ? bmse000758 1 25 K. Sirotkin K. ? ? bmse000758 1 26 A. Souvorov A. ? ? bmse000758 1 27 G. Starchenko G. ? ? bmse000758 1 28 T. Suzek T. O. ? bmse000758 1 29 R. Tatusov R. ? ? bmse000758 1 30 T. Tatusova T. A. ? bmse000758 1 31 L. Bagner L. ? ? bmse000758 1 32 E. Yaschenko E. ? ? bmse000758 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000758 _Assembly.ID 1 _Assembly.Name 5-Methoxypsoralen _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 5-Methoxypsoralen 1 $5-Methoxypsoralen yes native no no ? ? ? bmse000758 1 stop_ save_ save_5-Methoxypsoralen _Entity.Sf_category entity _Entity.Sf_framecode 5-Methoxypsoralen _Entity.Entry_ID bmse000758 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name 5-Methoxypsoralen _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 bmse000758 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 bmse000758 _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 $5-Methoxypsoralen . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000758 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 bmse000758 _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 $5-Methoxypsoralen . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000758 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000758 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 5-Methoxypsoralen _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000758 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3 _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 H8 O4' _Chem_comp.Formula_weight 216.18952 _Chem_comp.Formula_mono_iso_wt_nat 216.0422587452 _Chem_comp.Formula_mono_iso_wt_13C 228.0825167988 _Chem_comp.Formula_mono_iso_wt_15N 216.0422587452 _Chem_comp.Formula_mono_iso_wt_13C_15N 228.0825167988 _Chem_comp.Image_file_name standards/5_methoxypsoralen/lit/2355.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/5_methoxypsoralen/lit/2355.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 Psoraderm synonym bmse000758 1 "5-Methoxy psoralen" synonym bmse000758 1 Bergaptan synonym bmse000758 1 Heraclin synonym bmse000758 1 "7H-Furo[3,2-g][1]benzopyran-7-one, 4-methoxy-" synonym bmse000758 1 "6-Hydroxy-4-methoxy-5-benzofuranacrylic acid, gamma-lactone" synonym bmse000758 1 O-Methylbergaptol synonym bmse000758 1 Bergaptene synonym bmse000758 1 Bergapten synonym bmse000758 1 "5-Methoxypsoralen with ultraviolet A therapy" synonym bmse000758 1 Majudin synonym bmse000758 1 5-Methoxyfuranocoumarin synonym bmse000758 1 4-methoxy-7H-furo[3,2-g]chromen-7-one synonym bmse000758 1 4-Methoxy-7H-furo(3,2-g)(1)benzopyran-7-one synonym bmse000758 1 "Bergaptene (DCF)" synonym bmse000758 1 5-Mop synonym bmse000758 1 "7H-Furo(3,2-g)(1)benzopyran-7-one, 4-methoxy-" synonym bmse000758 1 5-Methoxypsoralen synonym bmse000758 1 5-Methoxy-6,7-furanocoumarin synonym bmse000758 1 Pentaderm synonym bmse000758 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 4-methoxyfuro[3,2-g]chromen-7-one PUBCHEM_IUPAC_NAME bmse000758 1 4-methoxyfuro[3,2-g]chromen-7-one PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000758 1 4-methoxyfuro[3,2-g]chromen-7-one PUBCHEM_IUPAC_OPENEYE_NAME bmse000758 1 4-methoxy-7-furo[3,2-g][1]benzopyranone PUBCHEM_IUPAC_CAS_NAME bmse000758 1 4-methoxyfuro[3,2-g]chromen-7-one PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000758 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical COC1=C2C=CC(=O)OC2=CC3=C1C=CO3 bmse000758 1 isomeric COC1=C2C=CC(=O)OC2=CC3=C1C=CO3 bmse000758 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 ? ? ? ? 7.3424 -1.5374 bmse000758 1 O2 O ? ? ? ? 3.7702 -1.7673 bmse000758 1 O3 O ? ? ? ? 5.5301 1.2673 bmse000758 1 O4 O ? ? ? ? 2.0000 -1.7568 bmse000758 1 C5 C ? ? ? ? 6.3961 -0.2327 bmse000758 1 C6 C ? ? ? ? 4.6641 -0.2327 bmse000758 1 C7 C ? ? ? ? 5.5301 0.2673 bmse000758 1 C8 C ? ? ? ? 6.3961 -1.2327 bmse000758 1 C9 C ? ? ? ? 4.6641 -1.2327 bmse000758 1 C10 C ? ? ? ? 5.5301 -1.7327 bmse000758 1 C11 C ? ? ? ? 7.3424 0.0721 bmse000758 1 C12 C ? ? ? ? 3.7702 0.3020 bmse000758 1 C13 C ? ? ? ? 7.9260 -0.7327 bmse000758 1 C14 C ? ? ? ? 2.8641 -0.2119 bmse000758 1 C15 C ? ? ? ? 2.8641 -1.2535 bmse000758 1 C16 C ? ? ? ? 6.3961 1.7673 bmse000758 1 H17 H ? ? ? ? 5.5301 -2.3527 bmse000758 1 H18 H ? ? ? ? 7.5350 0.6614 bmse000758 1 H19 H ? ? ? ? 3.7773 0.9220 bmse000758 1 H20 H ? ? ? ? 8.5460 -0.7327 bmse000758 1 H21 H ? ? ? ? 2.3284 0.1002 bmse000758 1 H22 H ? ? ? ? 6.7062 1.2304 bmse000758 1 H23 H ? ? ? ? 6.9331 2.0773 bmse000758 1 H24 H ? ? ? ? 6.0862 2.3043 bmse000758 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 ? bmse000758 1 O2 O2 ? bmse000758 1 O3 O3 ? bmse000758 1 O4 O4 ? bmse000758 1 C5 C5 ? bmse000758 1 C6 C6 ? bmse000758 1 C7 C7 ? bmse000758 1 C8 C8 ? bmse000758 1 C9 C9 ? bmse000758 1 C10 C10 ? bmse000758 1 C11 C11 ? bmse000758 1 C12 C12 ? bmse000758 1 C13 C13 ? bmse000758 1 C14 C14 ? bmse000758 1 C15 C15 ? bmse000758 1 C16 C16 ? bmse000758 1 H17 H17 ? bmse000758 1 H18 H18 ? bmse000758 1 H19 H19 ? bmse000758 1 H20 H20 ? bmse000758 1 H21 H21 ? bmse000758 1 H22 H22 ? bmse000758 1 H23 H23 ? bmse000758 1 H24 H24 ? bmse000758 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 C8 ? bmse000758 1 2 covalent SING O1 C13 ? bmse000758 1 3 covalent SING O2 C9 ? bmse000758 1 4 covalent SING O2 C15 ? bmse000758 1 5 covalent SING O3 C7 ? bmse000758 1 6 covalent SING O3 C16 ? bmse000758 1 7 covalent DOUB O4 C15 ? bmse000758 1 8 covalent SING C5 C7 ? bmse000758 1 9 covalent DOUB C5 C8 ? bmse000758 1 10 covalent SING C5 C11 ? bmse000758 1 11 covalent DOUB C6 C7 ? bmse000758 1 12 covalent SING C6 C9 ? bmse000758 1 13 covalent SING C6 C12 ? bmse000758 1 14 covalent SING C8 C10 ? bmse000758 1 15 covalent DOUB C9 C10 ? bmse000758 1 16 covalent SING C10 H17 ? bmse000758 1 17 covalent DOUB C11 C13 ? bmse000758 1 18 covalent SING C11 H18 ? bmse000758 1 19 covalent DOUB C12 C14 ? bmse000758 1 20 covalent SING C12 H19 ? bmse000758 1 21 covalent SING C13 H20 ? bmse000758 1 22 covalent SING C14 C15 ? bmse000758 1 23 covalent SING C14 H21 ? bmse000758 1 24 covalent SING C16 H22 ? bmse000758 1 25 covalent SING C16 H23 ? bmse000758 1 26 covalent SING C16 H24 ? bmse000758 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 111677886 sid ? 5-Methoxypsoralen ? "matching entry" ? bmse000758 1 yes PubChem 2355 cid ? 5-Methoxypsoralen ? "matching entry" ? bmse000758 1 yes CAS 484-20-8 ? ? 5-Methoxypsoralen ? "matching entry" ? bmse000758 1 yes PubChem 153479 sid ? 5-Methoxypsoralen ? "matching entry" ? bmse000758 1 yes MMCD cq_01015 ? ? 5-Methoxypsoralen ? "matching entry" ? bmse000758 1 no PubChem 4715 sid ? 5-Methoxypsoralen ? "matching entry" ? bmse000758 1 no PubChem 26747384 sid ? 5-Methoxypsoralen ? "matching entry" ? bmse000758 1 no PubChem 48424747 sid ? 5-Methoxypsoralen ? "matching entry" ? bmse000758 1 no PubChem 51091844 sid ? 5-Methoxypsoralen ? "matching entry" ? bmse000758 1 no PubChem 10452926 sid ? 5-Methoxypsoralen ? "matching entry" ? bmse000758 1 no "CAS Registry" 484-20-8 "registry number" ? 5-Methoxypsoralen ? "matching entry" ? bmse000758 1 no "EPA DSSTox" 33110 ? ? 5-Methoxypsoralen ? "matching entry" ? bmse000758 1 no HSDB 3466 ? ? 5-Methoxypsoralen ? "matching entry" ? bmse000758 1 no ChemIDplus 000484208 ? ? 5-Methoxypsoralen ? "matching entry" ? bmse000758 1 no EINECS 207-604-5 ? ? 5-Methoxypsoralen ? "matching entry" ? bmse000758 1 no CCRIS 4348 ? ? 5-Methoxypsoralen ? "matching entry" ? bmse000758 1 no KEGG D07521 "compound ID" ? 5-Methoxypsoralen ? "matching entry" ? bmse000758 1 no "Beilstein Handbook Reference" 5-19-06-00004 ? ? 5-Methoxypsoralen ? "matching entry" ? bmse000758 1 no NCGC NCGC00091582-03 ? ? 5-Methoxypsoralen ? "matching entry" ? bmse000758 1 no NIST 2826565713 ? ? 5-Methoxypsoralen ? "matching entry" ? bmse000758 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 bmse000758 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000758 _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 5-Methoxypsoralen "natural abundance" 1 $5-Methoxypsoralen ? Solute 100 ? ? mM ? sigma/aldrich 5-Methoxypsoralen ? bmse000758 1 2 CDCl3 ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000758 1 3 TMS ? ? ? ? Reference 1 ? ? % ? ? ? ? bmse000758 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 bmse000758 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH n/a ? pH bmse000758 1 temperature 298 ? K bmse000758 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000758 _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" ? ? bmse000758 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000758 1 Processing bmse000758 1 "Data analysis" bmse000758 1 "Peak picking" bmse000758 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000758 _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." ? ? bmse000758 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000758 2 "Peak picking" bmse000758 2 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000758 _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 bmse000758 _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 ? ? bmse000758 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000758 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000758 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000758 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000758 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000758 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000758 1 8 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000758 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/5_methoxypsoralen/nmr/bmse000758/1H/ "Time-domain (raw spectral data)" ? bmse000758 1 1 standards/5_methoxypsoralen/nmr/bmse000758/spectra_png/1H.png "Spectral image" ? bmse000758 1 2 standards/5_methoxypsoralen/nmr/bmse000758/HH_TOCSY/ "Time-domain (raw spectral data)" ? bmse000758 1 2 standards/5_methoxypsoralen/nmr/bmse000758/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000758 1 3 standards/5_methoxypsoralen/nmr/bmse000758/13C/ "Time-domain (raw spectral data)" ? bmse000758 1 3 standards/5_methoxypsoralen/nmr/bmse000758/spectra_png/13C.png "Spectral image" ? bmse000758 1 4 standards/5_methoxypsoralen/nmr/bmse000758/DEPT_90/ "Time-domain (raw spectral data)" ? bmse000758 1 4 standards/5_methoxypsoralen/nmr/bmse000758/spectra_png/DEPT_90.png "Spectral image" ? bmse000758 1 5 standards/5_methoxypsoralen/nmr/bmse000758/DEPT_135/ "Time-domain (raw spectral data)" ? bmse000758 1 5 standards/5_methoxypsoralen/nmr/bmse000758/spectra_png/DEPT_135.png "Spectral image" ? bmse000758 1 6 standards/5_methoxypsoralen/nmr/bmse000758/1H_13C_HSQC/ "Time-domain (raw spectral data)" ? bmse000758 1 6 standards/5_methoxypsoralen/nmr/bmse000758/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000758 1 7 standards/5_methoxypsoralen/nmr/bmse000758/1H_13C_HMBC/ "Time-domain (raw spectral data)" ? bmse000758 1 7 standards/5_methoxypsoralen/nmr/bmse000758/spectra_png/1H_13C_HMBC.png "Spectral image" ? bmse000758 1 8 standards/5_methoxypsoralen/nmr/bmse000758/HH_COSY/ "Time-domain (raw spectral data)" ? bmse000758 1 8 standards/5_methoxypsoralen/nmr/bmse000758/spectra_png/HH_COSY.png "Spectral image" ? bmse000758 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 bmse000758 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ? loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TMS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000758 1 C 13 TMS "methyl carbon" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000758 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 bmse000758 _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 bmse000758 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000758 1 3 "1D 13C" 1 $sample_1 bmse000758 1 4 "1D DEPT90" 1 $sample_1 bmse000758 1 5 "1D DEPT135" 1 $sample_1 bmse000758 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000758 1 7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000758 1 8 "2D [1H,1H]-COSY" 1 $sample_1 bmse000758 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 ? ? bmse000758 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C5 C 13 112.574 ? ? 1 ? ? ? C5 ? bmse000758 1 2 1 1 1 C6 C 13 106.314 ? ? 1 ? ? ? C6 ? bmse000758 1 3 1 1 1 C7 C 13 149.540 ? ? 1 ? ? ? C7 ? bmse000758 1 4 1 1 1 C8 C 13 158.354 ? ? 1 ? ? ? C8 ? bmse000758 1 5 1 1 1 C9 C 13 152.654 ? ? 1 ? ? ? C9 ? bmse000758 1 6 1 1 1 C10 C 13 93.754 ? ? 1 ? ? ? C10 ? bmse000758 1 7 1 1 1 C11 C 13 105.075 ? ? 1 ? ? ? C11 ? bmse000758 1 8 1 1 1 C12 C 13 139.320 ? ? 1 ? ? ? C12 ? bmse000758 1 9 1 1 1 C13 C 13 144.782 ? ? 1 ? ? ? C13 ? bmse000758 1 10 1 1 1 C14 C 13 112.465 ? ? 1 ? ? ? C14 ? bmse000758 1 11 1 1 1 C15 C 13 161.288 ? ? 1 ? ? ? C15 ? bmse000758 1 12 1 1 1 C16 C 13 60.049 ? ? 1 ? ? ? C16 ? bmse000758 1 13 1 1 1 H17 H 1 7.118 ? ? 1 ? ? ? H17 ? bmse000758 1 14 1 1 1 H18 H 1 7.024 ? ? 1 ? ? ? H18 ? bmse000758 1 15 1 1 1 H19 H 1 8.148 ? ? 1 ? ? ? H19 ? bmse000758 1 16 1 1 1 H20 H 1 7.593 ? ? 1 ? ? ? H20 ? bmse000758 1 17 1 1 1 H21 H 1 6.267 ? ? 1 ? ? ? H21 ? bmse000758 1 18 1 1 1 H22 H 1 4.273 ? ? 1 ? ? ? H22 ? bmse000758 1 19 1 1 1 H23 H 1 4.273 ? ? 1 ? ? ? H23 ? bmse000758 1 20 1 1 1 H24 H 1 4.273 ? ? 1 ? ? ? H24 ? bmse000758 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 bmse000758 _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 ? ? bmse000758 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 ? ? bmse000758 1 2 $software_2 ? ? bmse000758 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000758 1 2 ? ? bmse000758 1 3 ? ? bmse000758 1 4 ? ? bmse000758 1 5 ? ? bmse000758 1 6 ? ? bmse000758 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 bmse000758 1 2 1 0.5 integration bmse000758 1 3 1 0.5 integration bmse000758 1 4 1 0.5 integration bmse000758 1 5 1 0.5 integration bmse000758 1 6 3 0.5 integration bmse000758 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 8.148 ? ? ? d bmse000758 1 2 1 7.593 ? ? ? d bmse000758 1 3 1 7.118 ? ? ? s bmse000758 1 4 1 7.024 ? ? ? d bmse000758 1 5 1 6.267 ? ? ? d bmse000758 1 6 1 4.273 ? ? ? s bmse000758 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 ? ? 8.148 ? ? ? 1 1 1 1 H19 ? bmse000758 1 2 1 ? ? 7.593 ? ? ? 1 1 1 1 H20 ? bmse000758 1 3 1 ? ? 7.118 ? ? ? 1 1 1 1 H17 ? bmse000758 1 4 1 ? ? 7.024 ? ? ? 1 1 1 1 H18 ? bmse000758 1 5 1 ? ? 6.267 ? ? ? 1 1 1 1 H21 ? bmse000758 1 6 1 ? ? 4.273 ? ? ? 1 1 1 1 H22 ? bmse000758 1 6 1 ? ? 4.273 ? ? ? 1 1 1 1 H23 ? bmse000758 1 6 1 ? ? 4.273 ? ? ? 1 1 1 1 H24 ? bmse000758 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 ? ? bmse000758 1 2 ? ? bmse000758 1 3 ? ? bmse000758 1 4 ? ? bmse000758 1 5 ? ? bmse000758 1 6 ? ? bmse000758 1 7 ? ? bmse000758 1 8 ? ? bmse000758 1 9 ? ? bmse000758 1 10 ? ? bmse000758 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 12.093 ? Height bmse000758 1 2 12.640 ? Height bmse000758 1 3 13.406 ? Height bmse000758 1 4 13.426 ? Height bmse000758 1 5 14.993 ? Height bmse000758 1 6 13.103 ? Height bmse000758 1 7 12.823 ? Height bmse000758 1 8 13.486 ? Height bmse000758 1 9 13.351 ? Height bmse000758 1 10 104.259 ? Height bmse000758 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 8.157 ? bmse000758 1 2 1 8.138 ? bmse000758 1 3 1 7.596 ? bmse000758 1 4 1 7.591 ? bmse000758 1 5 1 7.117 ? bmse000758 1 6 1 7.025 ? bmse000758 1 7 1 7.022 ? bmse000758 1 8 1 6.275 ? bmse000758 1 9 1 6.255 ? bmse000758 1 10 1 4.272 ? bmse000758 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 bmse000758 _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 ? ? bmse000758 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 ? ? bmse000758 2 2 $software_2 ? ? bmse000758 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000758 2 2 ? ? bmse000758 2 3 ? ? bmse000758 2 4 ? ? bmse000758 2 5 ? ? bmse000758 2 6 ? ? bmse000758 2 7 ? ? bmse000758 2 8 ? ? bmse000758 2 9 ? ? bmse000758 2 10 ? ? bmse000758 2 11 ? ? bmse000758 2 12 ? ? bmse000758 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 1 161.288 ? ? ? ? bmse000758 2 2 1 158.354 ? ? ? ? bmse000758 2 3 1 152.654 ? ? ? ? bmse000758 2 4 1 149.540 ? ? ? ? bmse000758 2 5 1 144.782 ? ? ? ? bmse000758 2 6 1 139.320 ? ? ? ? bmse000758 2 7 1 112.574 ? ? ? ? bmse000758 2 8 1 112.465 ? ? ? ? bmse000758 2 9 1 106.314 ? ? ? ? bmse000758 2 10 1 105.075 ? ? ? ? bmse000758 2 11 1 93.754 ? ? ? ? bmse000758 2 12 1 60.049 ? ? ? ? bmse000758 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 ? ? 161.288 ? ? ? 1 1 1 1 C15 ? bmse000758 2 2 1 ? ? 158.354 ? ? ? 1 1 1 1 C8 ? bmse000758 2 3 1 ? ? 152.654 ? ? ? 1 1 1 1 C9 ? bmse000758 2 4 1 ? ? 149.540 ? ? ? 1 1 1 1 C7 ? bmse000758 2 5 1 ? ? 144.782 ? ? ? 1 1 1 1 C13 ? bmse000758 2 6 1 ? ? 139.320 ? ? ? 1 1 1 1 C12 ? bmse000758 2 7 1 ? ? 112.574 ? ? ? 1 1 1 1 C5 ? bmse000758 2 8 1 ? ? 112.465 ? ? ? 1 1 1 1 C14 ? bmse000758 2 9 1 ? ? 106.314 ? ? ? 1 1 1 1 C6 ? bmse000758 2 10 1 ? ? 105.075 ? ? ? 1 1 1 1 C11 ? bmse000758 2 11 1 ? ? 93.754 ? ? ? 1 1 1 1 C10 ? bmse000758 2 12 1 ? ? 60.049 ? ? ? 1 1 1 1 C16 ? bmse000758 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 ? ? bmse000758 2 2 ? ? bmse000758 2 3 ? ? bmse000758 2 4 ? ? bmse000758 2 5 ? ? bmse000758 2 6 ? ? bmse000758 2 7 ? ? bmse000758 2 8 ? ? bmse000758 2 9 ? ? bmse000758 2 10 ? ? bmse000758 2 11 ? ? bmse000758 2 12 ? ? bmse000758 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 8.157 ? Height bmse000758 2 2 9.051 ? Height bmse000758 2 3 7.004 ? Height bmse000758 2 4 6.931 ? Height bmse000758 2 5 26.632 ? Height bmse000758 2 6 23.238 ? Height bmse000758 2 7 5.873 ? Height bmse000758 2 8 25.727 ? Height bmse000758 2 9 7.090 ? Height bmse000758 2 10 22.026 ? Height bmse000758 2 11 22.420 ? Height bmse000758 2 12 22.098 ? Height bmse000758 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 1 161.310 ? bmse000758 2 2 1 158.376 ? bmse000758 2 3 1 152.677 ? bmse000758 2 4 1 149.558 ? bmse000758 2 5 1 144.803 ? bmse000758 2 6 1 139.339 ? bmse000758 2 7 1 112.576 ? bmse000758 2 8 1 112.484 ? bmse000758 2 9 1 106.324 ? bmse000758 2 10 1 105.093 ? bmse000758 2 11 1 93.763 ? bmse000758 2 12 1 60.058 ? bmse000758 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 bmse000758 _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 ? ? bmse000758 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 ? ? bmse000758 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000758 3 2 ? ? bmse000758 3 3 ? ? bmse000758 3 4 ? ? bmse000758 3 5 ? ? bmse000758 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 1 144.783 ? ? ? ? bmse000758 3 2 1 139.320 ? ? ? ? bmse000758 3 3 1 112.466 ? ? ? ? bmse000758 3 4 1 105.074 ? ? ? ? bmse000758 3 5 1 93.755 ? ? ? ? bmse000758 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 ? ? 144.783 ? ? ? 1 1 1 1 C13 ? bmse000758 3 2 1 ? ? 139.320 ? ? ? 1 1 1 1 C12 ? bmse000758 3 3 1 ? ? 112.466 ? ? ? 1 1 1 1 C14 ? bmse000758 3 4 1 ? ? 105.074 ? ? ? 1 1 1 1 C11 ? bmse000758 3 5 1 ? ? 93.755 ? ? ? 1 1 1 1 C10 ? bmse000758 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 bmse000758 _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 ? ? bmse000758 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 ? ? bmse000758 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000758 4 2 ? ? bmse000758 4 3 ? ? bmse000758 4 4 ? ? bmse000758 4 5 ? ? bmse000758 4 6 ? ? bmse000758 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 1 144.782 ? positive ? ? bmse000758 4 2 1 139.320 ? positive ? ? bmse000758 4 3 1 112.465 ? positive ? ? bmse000758 4 4 1 105.074 ? positive ? ? bmse000758 4 5 1 93.755 ? positive ? ? bmse000758 4 6 1 60.049 ? positive ? ? bmse000758 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 ? ? 144.782 ? ? ? 1 1 1 1 C13 ? bmse000758 4 2 1 ? ? 139.320 ? ? ? 1 1 1 1 C12 ? bmse000758 4 3 1 ? ? 112.465 ? ? ? 1 1 1 1 C14 ? bmse000758 4 4 1 ? ? 105.074 ? ? ? 1 1 1 1 C11 ? bmse000758 4 5 1 ? ? 93.755 ? ? ? 1 1 1 1 C10 ? bmse000758 4 6 1 ? ? 60.049 ? ? ? 1 1 1 1 C16 ? bmse000758 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 bmse000758 _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 ? ? bmse000758 5 2 C 13 "Full C" ? 18854.049891114 ? ? bmse000758 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 ? ? bmse000758 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000758 5 2 ? ? bmse000758 5 3 ? ? bmse000758 5 4 ? ? bmse000758 5 5 ? ? bmse000758 5 6 ? ? bmse000758 5 7 ? ? bmse000758 5 8 ? ? bmse000758 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 7.594 ? ? ? 1JCH bmse000758 5 1 2 144.703 ? ? ? 1JCH bmse000758 5 2 1 8.153 ? ? ? 1JCH bmse000758 5 2 2 139.211 ? ? ? 1JCH bmse000758 5 3 1 6.274 ? ? ? 1JCH bmse000758 5 3 2 112.449 ? ? ? 1JCH bmse000758 5 4 1 7.025 ? ? ? 1JCH bmse000758 5 4 2 104.989 ? ? ? 1JCH bmse000758 5 5 1 7.130 ? ? ? 1JCH bmse000758 5 5 2 93.775 ? ? ? 1JCH bmse000758 5 6 1 4.275 ? ? ? 1JCH bmse000758 5 6 2 60.015 ? ? ? 1JCH bmse000758 5 7 1 6.281 ? ? ? LR bmse000758 5 7 2 139.255 ? ? ? LR bmse000758 5 8 1 8.154 ? ? ? LR bmse000758 5 8 2 112.393 ? ? ? LR bmse000758 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 ? ? 7.594 ? ? ? 1 1 1 1 H20 ? bmse000758 5 1 2 ? ? 144.703 ? ? ? 1 1 1 1 C13 ? bmse000758 5 2 1 ? ? 8.153 ? ? ? 1 1 1 1 H19 ? bmse000758 5 2 2 ? ? 139.211 ? ? ? 1 1 1 1 C12 ? bmse000758 5 3 1 ? ? 6.274 ? ? ? 1 1 1 1 H21 ? bmse000758 5 3 2 ? ? 112.449 ? ? ? 1 1 1 1 C14 ? bmse000758 5 4 1 ? ? 7.025 ? ? ? 1 1 1 1 H18 ? bmse000758 5 4 2 ? ? 104.989 ? ? ? 1 1 1 1 C11 ? bmse000758 5 5 1 ? ? 7.130 ? ? ? 1 1 1 1 H17 ? bmse000758 5 5 2 ? ? 93.775 ? ? ? 1 1 1 1 C10 ? bmse000758 5 6 1 ? ? 4.275 ? ? ? 1 1 1 1 H22 ? bmse000758 5 6 1 ? ? 4.275 ? ? ? 1 1 1 1 H23 ? bmse000758 5 6 1 ? ? 4.275 ? ? ? 1 1 1 1 H24 ? bmse000758 5 6 2 ? ? 60.015 ? ? ? 1 1 1 1 C16 ? bmse000758 5 7 1 ? ? 6.281 ? ? ? 1 1 1 1 H21 ? bmse000758 5 7 2 ? ? 139.255 ? ? ? 1 1 1 1 C12 ? bmse000758 5 8 1 ? ? 8.154 ? ? ? 1 1 1 1 H19 ? bmse000758 5 8 2 ? ? 112.393 ? ? ? 1 1 1 1 C14 ? bmse000758 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 bmse000758 _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 ? ? bmse000758 6 2 C 13 "Full C" ? 29664.5950108848 ? ? bmse000758 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 ? ? bmse000758 6 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000758 6 2 ? ? bmse000758 6 3 ? ? bmse000758 6 4 ? ? bmse000758 6 5 ? ? bmse000758 6 6 ? ? bmse000758 6 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.587 ? ? ? LR bmse000758 6 1 2 158.353 ? ? ? LR bmse000758 6 2 1 7.588 ? ? ? LR bmse000758 6 2 2 112.667 ? ? ? LR bmse000758 6 3 1 7.588 ? ? ? LR bmse000758 6 3 2 105.138 ? ? ? LR bmse000758 6 4 1 4.269 ? ? ? LR bmse000758 6 4 2 149.562 ? ? ? LR bmse000758 6 5 1 7.117 ? ? ? LR bmse000758 6 5 2 152.552 ? ? ? LR bmse000758 6 6 1 7.117 ? ? ? LR bmse000758 6 6 2 158.340 ? ? ? LR bmse000758 6 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 7.587 ? ? ? 1 1 1 1 H20 ? bmse000758 6 1 2 ? ? 158.353 ? ? ? 1 1 1 1 C8 ? bmse000758 6 2 1 ? ? 7.588 ? ? ? 1 1 1 1 H20 ? bmse000758 6 2 2 ? ? 112.667 ? ? ? 1 1 1 1 C5 ? bmse000758 6 3 1 ? ? 7.588 ? ? ? 1 1 1 1 H20 ? bmse000758 6 3 2 ? ? 105.138 ? ? ? 1 1 1 1 C11 ? bmse000758 6 4 1 ? ? 4.269 ? ? ? 1 1 1 1 H22 ? bmse000758 6 4 1 ? ? 4.269 ? ? ? 1 1 1 1 H23 ? bmse000758 6 4 1 ? ? 4.269 ? ? ? 1 1 1 1 H24 ? bmse000758 6 4 2 ? ? 149.562 ? ? ? 1 1 1 1 C7 ? bmse000758 6 5 1 ? ? 7.117 ? ? ? 1 1 1 1 H17 ? bmse000758 6 5 2 ? ? 152.552 ? ? ? 1 1 1 1 C9 ? bmse000758 6 6 1 ? ? 7.117 ? ? ? 1 1 1 1 H17 ? bmse000758 6 6 2 ? ? 158.340 ? ? ? 1 1 1 1 C8 ? bmse000758 6 stop_ save_