data_bmse000539 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000539 _Entry.Title 3_isochromanone _Entry.Version_type update _Entry.Submission_date 2008-12-11 _Entry.Accession_date 2008-12-11 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2008-12-11 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name 3_isochromanone loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Francisca Jofre ? ? bmse000539 2 Mark Anderson E. ? bmse000539 3 John Markley L. ? bmse000539 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 bmse000539 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000539 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 9 bmse000539 "1H chemical shifts" 8 bmse000539 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2008-12-11 2008-12-11 original BMRB "Original spectra from MMC" bmse000539 2 2009-02-04 2009-02-04 update Author "Assignments, 13C transition lists, 1H transition lists by Francisca Jofre" bmse000539 3 2009-06-03 2009-06-03 update Author "Updated data with new 13C reference" bmse000539 4 2009-06-04 2009-06-04 update Author "Updated data with new 13C reference" bmse000539 5 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000539 6 2010-02-05 2010-02-05 update Author "updated peak lists with new referencing" bmse000539 7 2010-11-15 2010-11-15 update BMRB "Updated chem comp Paramagnetic and Aromatic" bmse000539 8 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000539 9 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000539 10 2011-09-21 2011-09-21 update BMRB "Added base dir to data file path" bmse000539 11 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000539 12 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85165320 to database loop" bmse000539 13 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000539 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000539 _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. ? bmse000539 1 2 T. Barrett T. ? ? bmse000539 1 3 D. Benson D. A. ? bmse000539 1 4 S. Bryant S. H. ? bmse000539 1 5 K. Canese K. ? ? bmse000539 1 6 V. Chetvenin V. ? ? bmse000539 1 7 D. Church D. M. ? bmse000539 1 8 M. DiCuccio M. ? ? bmse000539 1 9 R. Edgar R. ? ? bmse000539 1 10 S. Federhen S. ? ? bmse000539 1 11 L. Geer L. Y. ? bmse000539 1 12 W. Helmberg W. ? ? bmse000539 1 13 Y. Kapustin Y. ? ? bmse000539 1 14 D. Kenton D. L. ? bmse000539 1 15 O. Khovayko O. ? ? bmse000539 1 16 D. Lipman D. J. ? bmse000539 1 17 T. Madden T. L. ? bmse000539 1 18 D. Maglott D. R. ? bmse000539 1 19 J. Ostell J. ? ? bmse000539 1 20 K. Pruitt K. D. ? bmse000539 1 21 G. Schuler G. D. ? bmse000539 1 22 L. Schriml L. M. ? bmse000539 1 23 E. Sequeira E. ? ? bmse000539 1 24 S. Sherry S. T. ? bmse000539 1 25 K. Sirotkin K. ? ? bmse000539 1 26 A. Souvorov A. ? ? bmse000539 1 27 G. Starchenko G. ? ? bmse000539 1 28 T. Suzek T. O. ? bmse000539 1 29 R. Tatusov R. ? ? bmse000539 1 30 T. Tatusova T. A. ? bmse000539 1 31 L. Bagner L. ? ? bmse000539 1 32 E. Yaschenko E. ? ? bmse000539 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000539 _Assembly.ID 1 _Assembly.Name 3-isochromanone _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 3-isochromanone 1 $3-isochromanone yes native no no ? ? ? bmse000539 1 stop_ save_ save_3-isochromanone _Entity.Sf_category entity _Entity.Sf_framecode 3-isochromanone _Entity.Entry_ID bmse000539 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name 3-isochromanone _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 bmse000539 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 bmse000539 _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 $3-isochromanone . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000539 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 bmse000539 _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 $3-isochromanone . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000539 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000539 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 3-isochromanone _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000539 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code InChI=1S/C9H8O2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-4H,5-6H2 _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 'C9 H8 O2' _Chem_comp.Formula_weight 148.15862 _Chem_comp.Formula_mono_iso_wt_nat 148.052429501 _Chem_comp.Formula_mono_iso_wt_13C 157.0826230412 _Chem_comp.Formula_mono_iso_wt_15N 148.052429501 _Chem_comp.Formula_mono_iso_wt_13C_15N 157.0826230412 _Chem_comp.Image_file_name standards/3_isochromanone/lit/78092.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/3_isochromanone/lit/78092.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 "3H-2-Benzopyran-3-one, 1,4-dihydro-" synonym bmse000539 1 3-Isochromanone synonym bmse000539 1 1,4-Dihydro-3H-2-benzopyran-3-one synonym bmse000539 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 isochroman-3-one PUBCHEM_IUPAC_NAME bmse000539 1 isochroman-3-one PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000539 1 isochroman-3-one PUBCHEM_IUPAC_OPENEYE_NAME bmse000539 1 3-isochromanone PUBCHEM_IUPAC_CAS_NAME bmse000539 1 isochroman-3-one PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000539 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1C2=CC=CC=C2COC1=O bmse000539 1 isomeric C1C2=CC=CC=C2COC1=O bmse000539 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 ? ? ? ? 2.8660 0.5000 bmse000539 1 O2 O ? ? ? ? 2.0000 -1.0000 bmse000539 1 C3 C ? ? ? ? 4.5981 -0.5000 bmse000539 1 C4 C ? ? ? ? 4.5981 0.5000 bmse000539 1 C5 C ? ? ? ? 3.7321 -1.0000 bmse000539 1 C6 C ? ? ? ? 3.7321 1.0000 bmse000539 1 C7 C ? ? ? ? 5.4920 -1.0347 bmse000539 1 C8 C ? ? ? ? 5.4920 1.0347 bmse000539 1 C9 C ? ? ? ? 2.8660 -0.5000 bmse000539 1 C10 C ? ? ? ? 6.3981 -0.5208 bmse000539 1 C11 C ? ? ? ? 6.3981 0.5208 bmse000539 1 H12 H ? ? ? ? 3.3335 -1.4749 bmse000539 1 H13 H ? ? ? ? 4.1306 -1.4749 bmse000539 1 H14 H ? ? ? ? 4.1306 1.4749 bmse000539 1 H15 H ? ? ? ? 3.3335 1.4749 bmse000539 1 H16 H ? ? ? ? 5.4848 -1.6546 bmse000539 1 H17 H ? ? ? ? 5.4848 1.6546 bmse000539 1 H18 H ? ? ? ? 6.9338 -0.8329 bmse000539 1 H19 H ? ? ? ? 6.9338 0.8329 bmse000539 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 ? bmse000539 1 O2 O2 ? bmse000539 1 C3 C3 ? bmse000539 1 C4 C4 ? bmse000539 1 C5 C5 ? bmse000539 1 C6 C6 ? bmse000539 1 C7 C7 ? bmse000539 1 C8 C8 ? bmse000539 1 C9 C9 ? bmse000539 1 C10 C10 ? bmse000539 1 C11 C11 ? bmse000539 1 H12 H12 ? bmse000539 1 H13 H13 ? bmse000539 1 H14 H14 ? bmse000539 1 H15 H15 ? bmse000539 1 H16 H16 ? bmse000539 1 H17 H17 ? bmse000539 1 H18 H18 ? bmse000539 1 H19 H19 ? bmse000539 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 C6 ? bmse000539 1 2 covalent SING O1 C9 ? bmse000539 1 3 covalent DOUB O2 C9 ? bmse000539 1 4 covalent SING C3 C4 ? bmse000539 1 5 covalent SING C3 C5 ? bmse000539 1 6 covalent DOUB C3 C7 ? bmse000539 1 7 covalent SING C4 C6 ? bmse000539 1 8 covalent DOUB C4 C8 ? bmse000539 1 9 covalent SING C5 C9 ? bmse000539 1 10 covalent SING C5 H12 ? bmse000539 1 11 covalent SING C5 H13 ? bmse000539 1 12 covalent SING C6 H14 ? bmse000539 1 13 covalent SING C6 H15 ? bmse000539 1 14 covalent SING C7 C10 ? bmse000539 1 15 covalent SING C7 H16 ? bmse000539 1 16 covalent SING C8 C11 ? bmse000539 1 17 covalent SING C8 H17 ? bmse000539 1 18 covalent DOUB C10 C11 ? bmse000539 1 19 covalent SING C10 H18 ? bmse000539 1 20 covalent SING C11 H19 ? bmse000539 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 85165320 sid ? 3-isochromanone ? "matching entry" ? bmse000539 1 no PubChem 78092 cid ? 3-isochromanone ? "matching entry" ? bmse000539 1 no PubChem 14709503 sid ? 3-isochromanone ? "matching entry" ? bmse000539 1 no PubChem 24862071 sid ? 3-isochromanone ? "matching entry" ? bmse000539 1 no PubChem 437061 sid ? 3-isochromanone ? "matching entry" ? bmse000539 1 no PubChem 655141 sid ? 3-isochromanone ? "matching entry" ? bmse000539 1 no PubChem 12075320 sid ? 3-isochromanone ? "matching entry" ? bmse000539 1 no PubChem 9930 sid ? 3-isochromanone ? "matching entry" ? bmse000539 1 no PubChem 43133669 sid ? 3-isochromanone ? "matching entry" ? bmse000539 1 no PubChem 5836607 sid ? 3-isochromanone ? "matching entry" ? bmse000539 1 no PubChem 10381760 sid ? 3-isochromanone ? "matching entry" ? bmse000539 1 no "CAS Registry" 4385-35-7 "registry number" ? 3-isochromanone ? "matching entry" ? bmse000539 1 no Sigma-Aldrich 359351_ALDRICH ? ? 3-isochromanone ? "matching entry" ? bmse000539 1 no ChemIDplus 004385357 ? ? 3-isochromanone ? "matching entry" ? bmse000539 1 no ChemSpider 70470 ? ? 3-isochromanone ? "matching entry" ? bmse000539 1 no EINECS 224-493-9 ? ? 3-isochromanone ? "matching entry" ? bmse000539 1 no DTP/NCI 160530 ? ? 3-isochromanone ? "matching entry" ? bmse000539 1 no NIST 3237810717 ? ? 3-isochromanone ? "matching entry" ? bmse000539 1 no ZINC ZINC01530894 ? ? 3-isochromanone ? "matching entry" ? bmse000539 1 no UM-BBD c0403 ? ? 3-isochromanone ? "matching entry" ? bmse000539 1 no KEGG C07728 "compound ID" ? 3-isochromanone ? "matching entry" ? bmse000539 1 no ChemDB 5575757 ? ? 3-isochromanone ? "matching entry" ? bmse000539 1 yes MMCD cq_04659 ? ? 3-isochromanone ? "matching entry" ? bmse000539 1 yes MDL MFCD0003005 ? ? 3-isochromanone ? "matching entry" ? bmse000539 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 bmse000539 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000539 _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 3-isochromanone "natural abundance" 1 $3-isochromanone ? Solute Saturated ? ? 1 ? Sigma 3-isochromanone n/a bmse000539 1 2 CDCl3 ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000539 1 3 TMS ? 1 ? ? Reference 0.5 ? ? % ? ? ? ? bmse000539 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 bmse000539 _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 bmse000539 1 temperature 298 ? K bmse000539 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000539 _Software.ID 1 _Software.Name NMRPipe _Software.Version ? _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000539 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000539 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000539 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000539 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000539 2 Processing bmse000539 2 "Data analysis" bmse000539 2 "Peak picking" bmse000539 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000539 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000539 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000539 3 "Peak picking" bmse000539 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000539 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Acorn NMR Inc." ? ? bmse000539 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000539 4 "Peak picking" bmse000539 4 stop_ save_ save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000539 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000539 _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_400 ? ? bmse000539 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000539 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000539 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000539 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000539 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000539 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000539 1 8 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000539 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/3_isochromanone/nmr/bmse000539/1H/* "Time-domain (raw spectral data)" ? bmse000539 1 1 standards/3_isochromanone/nmr/bmse000539/spectra_png/1H.png "Spectral image" ? bmse000539 1 2 standards/3_isochromanone/nmr/bmse000539/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000539 1 2 standards/3_isochromanone/nmr/bmse000539/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000539 1 3 standards/3_isochromanone/nmr/bmse000539/13C/* "Time-domain (raw spectral data)" ? bmse000539 1 3 standards/3_isochromanone/nmr/bmse000539/spectra_png/13C.png "Spectral image" ? bmse000539 1 4 standards/3_isochromanone/nmr/bmse000539/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000539 1 4 standards/3_isochromanone/nmr/bmse000539/spectra_png/DEPT_90.png "Spectral image" ? bmse000539 1 5 standards/3_isochromanone/nmr/bmse000539/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000539 1 5 standards/3_isochromanone/nmr/bmse000539/spectra_png/DEPT_135.png "Spectral image" ? bmse000539 1 6 standards/3_isochromanone/nmr/bmse000539/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000539 1 6 standards/3_isochromanone/nmr/bmse000539/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000539 1 7 standards/3_isochromanone/nmr/bmse000539/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000539 1 7 standards/3_isochromanone/nmr/bmse000539/spectra_png/1H_13C_HMBC.png "Spectral image" ? bmse000539 1 8 standards/3_isochromanone/nmr/bmse000539/HH_COSY/* "Time-domain (raw spectral data)" ? bmse000539 1 8 standards/3_isochromanone/nmr/bmse000539/spectra_png/HH_COSY.png "Spectral image" ? bmse000539 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 bmse000539 _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 ? ? ? bmse000539 1 C 13 TMS "methyl protons" ppm 0.00 ? indirect 1.000000000 ? ? ? bmse000539 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 bmse000539 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err ? _Assigned_chem_shift_list.Chem_shift_13C_err ? _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 "1D 1H" 1 $sample_1 bmse000539 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000539 1 3 "1D 13C" 1 $sample_1 bmse000539 1 4 "1D DEPT90" 1 $sample_1 bmse000539 1 5 "1D DEPT135" 1 $sample_1 bmse000539 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000539 1 7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000539 1 8 "2D [1H,1H]-COSY" 1 $sample_1 bmse000539 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_2 ? ? bmse000539 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 C3 C 13 134.439 ? ? 4 ? ? ? C3 ? bmse000539 1 2 1 1 1 C4 C 13 133.863 ? ? 4 ? ? ? C4 ? bmse000539 1 3 1 1 1 C5 C 13 39.105 ? ? 1 ? ? ? C5 ? bmse000539 1 4 1 1 1 C6 C 13 72.981 ? ? 1 ? ? ? C6 ? bmse000539 1 5 1 1 1 C7 C 13 129.980 ? ? 4 ? ? ? C7 ? bmse000539 1 6 1 1 1 C8 C 13 127.585 ? ? 4 ? ? ? C8 ? bmse000539 1 7 1 1 1 C9 C 13 173.575 ? ? 1 ? ? ? C9 ? bmse000539 1 8 1 1 1 C10 C 13 131.723 ? ? 4 ? ? ? C10 ? bmse000539 1 9 1 1 1 C11 C 13 130.268 ? ? 4 ? ? ? C11 ? bmse000539 1 10 1 1 1 H12 H 1 3.716 ? ? 1 ? ? ? H12 ? bmse000539 1 11 1 1 1 H13 H 1 3.716 ? ? 1 ? ? ? H13 ? bmse000539 1 12 1 1 1 H14 H 1 5.317 ? ? 1 ? ? ? H14 ? bmse000539 1 13 1 1 1 H15 H 1 5.317 ? ? 1 ? ? ? H15 ? bmse000539 1 14 1 1 1 H16 H 1 7.235 ? ? 4 ? ? ? H16 ? bmse000539 1 15 1 1 1 H17 H 1 7.235 ? ? 4 ? ? ? H17 ? bmse000539 1 16 1 1 1 H18 H 1 7.329 ? ? 4 ? ? ? H18 ? bmse000539 1 17 1 1 1 H19 H 1 7.329 ? ? 4 ? ? ? H19 ? bmse000539 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 1 bmse000539 1 1 2 bmse000539 1 2 5 bmse000539 1 2 6 bmse000539 1 3 8 bmse000539 1 3 9 bmse000539 1 stop_ save_