data_bmse001022 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001022 _Entry.Title 3_deazauridine _Entry.Version_type original _Entry.Submission_date 2013-01-14 _Entry.Accession_date 2013-01-14 _Entry.Last_release_date 2013-01-14 _Entry.Original_release_date 2013-01-14 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.31 _Entry.Original_NMR_STAR_version 3.1.1.31 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name 3_deazauridine 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 ? ? ? bmse001022 2 Mark Anderson ? E. ? bmse001022 3 John Markley ? L. ? bmse001022 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics "National Magnetic Facility at Madison" NMRFAM bmse001022 2 metabolomics "Biological Magnetic Resonance Bank" BMRB bmse001022 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2013-01-14 2013-01-14 original BMRB "Original spectra from BMRB" bmse001022 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse001022 _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. ? bmse001022 1 2 T. Barrett T. ? ? bmse001022 1 3 D. Benson D. A. ? bmse001022 1 4 S. Bryant S. H. ? bmse001022 1 5 K. Canese K. ? ? bmse001022 1 6 V. Chetvenin V. ? ? bmse001022 1 7 D. Church D. M. ? bmse001022 1 8 M. DiCuccio M. ? ? bmse001022 1 9 R. Edgar R. ? ? bmse001022 1 10 S. Federhen S. ? ? bmse001022 1 11 L. Geer L. Y. ? bmse001022 1 12 W. Helmberg W. ? ? bmse001022 1 13 Y. Kapustin Y. ? ? bmse001022 1 14 D. Kenton D. L. ? bmse001022 1 15 O. Khovayko O. ? ? bmse001022 1 16 D. Lipman D. J. ? bmse001022 1 17 T. Madden T. L. ? bmse001022 1 18 D. Maglott D. R. ? bmse001022 1 19 J. Ostell J. ? ? bmse001022 1 20 K. Pruitt K. D. ? bmse001022 1 21 G. Schuler G. D. ? bmse001022 1 22 L. Schriml L. M. ? bmse001022 1 23 E. Sequeira E. ? ? bmse001022 1 24 S. Sherry S. T. ? bmse001022 1 25 K. Sirotkin K. ? ? bmse001022 1 26 A. Souvorov A. ? ? bmse001022 1 27 G. Starchenko G. ? ? bmse001022 1 28 T. Suzek T. O. ? bmse001022 1 29 R. Tatusov R. ? ? bmse001022 1 30 T. Tatusova T. A. ? bmse001022 1 31 L. Bagner L. ? ? bmse001022 1 32 E. Yaschenko E. ? ? bmse001022 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse001022 _Assembly.ID 1 _Assembly.Name 3-Deazauridine _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-Deazauridine 1 $3-Deazauridine yes native no no ? ? ? bmse001022 1 stop_ save_ save_3-Deazauridine _Entity.Sf_category entity _Entity.Sf_framecode 3-Deazauridine _Entity.Entry_ID bmse001022 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name 3-Deazauridine _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 bmse001022 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 bmse001022 _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-Deazauridine . . . . "not applicable" . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse001022 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 bmse001022 _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-Deazauridine . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse001022 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse001022 _Chem_comp.ID 1 _Chem_comp.Name 3-Deazauridine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse001022 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C10H13NO6/c12-4-6-8(15)9(16)10(17-6)11-2-1-5(13)3-7(11)14/h1-3,6,8-10,12-13,15-16H,4H2/t6-,8-,9-,10-/m1/s1 ; _Chem_comp.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H13 N O6' _Chem_comp.Formula_weight 243.21332 _Chem_comp.Formula_mono_iso_wt_nat 243.0742871551 _Chem_comp.Formula_mono_iso_wt_13C 253.1078355331 _Chem_comp.Formula_mono_iso_wt_15N 244.0713220483 _Chem_comp.Formula_mono_iso_wt_13C_15N 254.1048704263 _Chem_comp.Image_file_name standards/3_deazauridine/lit/54684286.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/3_deazauridine/lit/54684286.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 3-Deazauridine synonym bmse001022 1 4-Hydroxy-1-beta-D-ribofuranosyl-2(1H)-pyridone synonym bmse001022 1 3-Deazuridine synonym bmse001022 1 4-Hydroxy-1-beta-D-ribofuranosyl-2(1H)-pyridinone synonym bmse001022 1 "2(1H)-Pyridone, 4-hydroxy-1-beta-D-ribofuranosyl-" synonym bmse001022 1 "2(1H)-Pyridinone, 4-hydroxy-1-beta-D-ribofuranosyl- (9CI)" synonym bmse001022 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 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxypyridin-2-one PUBCHEM_IUPAC_NAME bmse001022 1 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-4-hydroxy-2-pyridone PUBCHEM_IUPAC_TRADITIONAL_NAME bmse001022 1 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4-hydroxy-pyridin-2-one PUBCHEM_IUPAC_OPENEYE_NAME bmse001022 1 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-4-hydroxy-2-pyridinone PUBCHEM_IUPAC_CAS_NAME bmse001022 1 1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-4-oxidanyl-pyridin-2-one PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse001022 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1=CN(C(=O)C=C1O)C2C(C(C(O2)CO)O)O bmse001022 1 isomeric C1=CN(C(=O)C=C1O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O bmse001022 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 ? ? ? ? 5.0298 -1.2857 bmse001022 1 O2 O ? ? ? ? 2.4608 -0.9766 bmse001022 1 O3 O ? ? ? ? 3.1330 -3.0457 bmse001022 1 O4 O ? ? ? ? 6.3031 -2.9412 bmse001022 1 O5 O ? ? ? ? 2.4888 0.3021 bmse001022 1 O6 O ? ? ? ? 4.2208 3.3021 bmse001022 1 N7 N ? ? ? ? 4.2208 0.3021 bmse001022 1 C8 C ? ? ? ? 3.4118 -1.2857 bmse001022 1 C9 C ? ? ? ? 3.7208 -2.2367 bmse001022 1 C10 C ? ? ? ? 4.2208 -0.6979 bmse001022 1 C11 C ? ? ? ? 4.7208 -2.2367 bmse001022 1 C12 C ? ? ? ? 5.3086 -3.0457 bmse001022 1 C13 C ? ? ? ? 3.3548 0.8021 bmse001022 1 C14 C ? ? ? ? 5.0868 0.8021 bmse001022 1 C15 C ? ? ? ? 3.3548 1.8021 bmse001022 1 C16 C ? ? ? ? 5.0868 1.8021 bmse001022 1 C17 C ? ? ? ? 4.2208 2.3021 bmse001022 1 H18 H ? ? ? ? 2.9734 -1.7241 bmse001022 1 H19 H ? ? ? ? 3.1085 -2.1397 bmse001022 1 H20 H ? ? ? ? 3.6684 -0.4164 bmse001022 1 H21 H ? ? ? ? 5.3332 -2.1397 bmse001022 1 H22 H ? ? ? ? 4.7514 -3.3175 bmse001022 1 H23 H ? ? ? ? 5.4795 -3.6417 bmse001022 1 H24 H ? ? ? ? 2.0000 -1.3915 bmse001022 1 H25 H ? ? ? ? 3.3852 -3.6121 bmse001022 1 H26 H ? ? ? ? 5.6238 0.4921 bmse001022 1 H27 H ? ? ? ? 6.6676 -3.4428 bmse001022 1 H28 H ? ? ? ? 2.8179 2.1121 bmse001022 1 H29 H ? ? ? ? 5.6238 2.1121 bmse001022 1 H30 H ? ? ? ? 4.7578 3.6121 bmse001022 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 ? bmse001022 1 O2 O2 ? bmse001022 1 O3 O3 ? bmse001022 1 O4 O4 ? bmse001022 1 O5 O5 ? bmse001022 1 O6 O6 ? bmse001022 1 N7 N7 ? bmse001022 1 C8 C8 ? bmse001022 1 C9 C9 ? bmse001022 1 C10 C10 ? bmse001022 1 C11 C11 ? bmse001022 1 C12 C12 ? bmse001022 1 C13 C13 ? bmse001022 1 C14 C14 ? bmse001022 1 C15 C15 ? bmse001022 1 C16 C16 ? bmse001022 1 C17 C17 ? bmse001022 1 H18 H18 ? bmse001022 1 H19 H19 ? bmse001022 1 H20 H20 ? bmse001022 1 H21 H21 ? bmse001022 1 H22 H22 ? bmse001022 1 H23 H23 ? bmse001022 1 H24 H24 ? bmse001022 1 H25 H25 ? bmse001022 1 H26 H26 ? bmse001022 1 H27 H27 ? bmse001022 1 H28 H28 ? bmse001022 1 H29 H29 ? bmse001022 1 H30 H30 ? bmse001022 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 C10 ? bmse001022 1 2 covalent SING O1 C11 ? bmse001022 1 3 covalent SING C8 O2 ? bmse001022 1 4 covalent SING O2 H24 ? bmse001022 1 5 covalent SING C9 O3 ? bmse001022 1 6 covalent SING O3 H25 ? bmse001022 1 7 covalent SING O4 C12 ? bmse001022 1 8 covalent SING O4 H27 ? bmse001022 1 9 covalent DOUB O5 C13 ? bmse001022 1 10 covalent SING O6 C17 ? bmse001022 1 11 covalent SING O6 H30 ? bmse001022 1 12 covalent SING C10 N7 ? bmse001022 1 13 covalent SING N7 C13 ? bmse001022 1 14 covalent SING N7 C14 ? bmse001022 1 15 covalent SING C8 C9 ? bmse001022 1 16 covalent SING C8 C10 ? bmse001022 1 17 covalent SING C8 H18 ? bmse001022 1 18 covalent SING C9 C11 ? bmse001022 1 19 covalent SING C9 H19 ? bmse001022 1 20 covalent SING C10 H20 ? bmse001022 1 21 covalent SING C11 C12 ? bmse001022 1 22 covalent SING C11 H21 ? bmse001022 1 23 covalent SING C12 H22 ? bmse001022 1 24 covalent SING C12 H23 ? bmse001022 1 25 covalent SING C13 C15 ? bmse001022 1 26 covalent DOUB C14 C16 ? bmse001022 1 27 covalent SING C14 H26 ? bmse001022 1 28 covalent DOUB C15 C17 ? bmse001022 1 29 covalent SING C15 H28 ? bmse001022 1 30 covalent SING C16 C17 ? bmse001022 1 31 covalent SING C16 H29 ? bmse001022 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 yes PubChem 54684286 cid ? 3-Deazauridine ? "matching entry" ? bmse001022 1 yes CAS 23205-42-7 ? ? 3-Deazauridine ? "matching entry" ? bmse001022 1 yes MMCD cq_15972 ? ? 3-Deazauridine ? "matching entry" ? bmse001022 1 yes pubchem "CID 54684286" ? ? 3-Deazauridine ? "matching entry" ? bmse001022 1 no PubChem 37242841 sid ? 3-Deazauridine ? "matching entry" ? bmse001022 1 no PubChem 134995031 sid ? 3-Deazauridine ? "matching entry" ? bmse001022 1 no "CAS Registry" 23205-42-7 "registry number" ? 3-Deazauridine ? "matching entry" ? bmse001022 1 no ChemSpider 10561851 ? ? 3-Deazauridine ? "matching entry" ? bmse001022 1 no EINECS 245-488-8 ? ? 3-Deazauridine ? "matching entry" ? bmse001022 1 no ChemIDplus 0023205427 ? ? 3-Deazauridine ? "matching entry" ? bmse001022 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 bmse001022 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001022 _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-Deazauridine "natural abundance" 1 $3-Deazauridine ? Solute 100 ? ? mM ? sigma ? ? bmse001022 1 2 DMSO ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse001022 1 3 TMS ? ? ? ? Reference 0.05 ? ? mM ? ? ? ? bmse001022 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 bmse001022 _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 bmse001022 1 temperature 298 ? K bmse001022 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse001022 _Software.ID 1 _Software.Name TopSpin _Software.Version 3.0 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse001022 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse001022 1 Processing bmse001022 1 "Data analysis" bmse001022 1 "Peak picking" bmse001022 1 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse001022 _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 bmse001022 _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 ? ? bmse001022 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse001022 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse001022 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse001022 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse001022 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse001022 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse001022 1 8 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse001022 1 9 "2D [1H,13C]-HMQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse001022 1 10 "2D [1H,13C]-HSQC SW small" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse001022 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_deazauridine/nmr/bmse001022/1H/ "Time-domain (raw spectral data)" ? bmse001022 1 1 standards/3_deazauridine/nmr/bmse001022/spectra_png/1H/00.png "Spectral image" ? bmse001022 1 1 standards/3_deazauridine/nmr/bmse001022/spectra_png/1H/01.png "Spectral image" ? bmse001022 1 1 standards/3_deazauridine/nmr/bmse001022/spectra_png/1H/02.png "Spectral image" ? bmse001022 1 2 standards/3_deazauridine/nmr/bmse001022/HH_TOCSY/ "Time-domain (raw spectral data)" ? bmse001022 1 2 standards/3_deazauridine/nmr/bmse001022/spectra_png/HH_TOCSY/00.png "Spectral image" ? bmse001022 1 2 standards/3_deazauridine/nmr/bmse001022/spectra_png/HH_TOCSY/01.png "Spectral image" ? bmse001022 1 3 standards/3_deazauridine/nmr/bmse001022/13C/ "Time-domain (raw spectral data)" ? bmse001022 1 3 standards/3_deazauridine/nmr/bmse001022/spectra_png/13C/00.png "Spectral image" ? bmse001022 1 3 standards/3_deazauridine/nmr/bmse001022/spectra_png/13C/01.png "Spectral image" ? bmse001022 1 4 standards/3_deazauridine/nmr/bmse001022/DEPT_90/ "Time-domain (raw spectral data)" ? bmse001022 1 4 standards/3_deazauridine/nmr/bmse001022/spectra_png/DEPT_90/00.png "Spectral image" ? bmse001022 1 4 standards/3_deazauridine/nmr/bmse001022/spectra_png/DEPT_90/01.png "Spectral image" ? bmse001022 1 5 standards/3_deazauridine/nmr/bmse001022/DEPT_135/ "Time-domain (raw spectral data)" ? bmse001022 1 5 standards/3_deazauridine/nmr/bmse001022/spectra_png/DEPT_135/00.png "Spectral image" ? bmse001022 1 5 standards/3_deazauridine/nmr/bmse001022/spectra_png/DEPT_135/01.png "Spectral image" ? bmse001022 1 6 standards/3_deazauridine/nmr/bmse001022/1H_13C_HSQC/ "Time-domain (raw spectral data)" ? bmse001022 1 6 standards/3_deazauridine/nmr/bmse001022/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse001022 1 6 standards/3_deazauridine/nmr/bmse001022/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse001022 1 7 standards/3_deazauridine/nmr/bmse001022/1H_13C_HMBC/ "Time-domain (raw spectral data)" ? bmse001022 1 7 standards/3_deazauridine/nmr/bmse001022/spectra_png/1H_13C_HMBC/00.png "Spectral image" ? bmse001022 1 7 standards/3_deazauridine/nmr/bmse001022/spectra_png/1H_13C_HMBC/01.png "Spectral image" ? bmse001022 1 8 standards/3_deazauridine/nmr/bmse001022/HH_COSY/ "Time-domain (raw spectral data)" ? bmse001022 1 8 standards/3_deazauridine/nmr/bmse001022/spectra_png/HH_COSY/00.png "Spectral image" ? bmse001022 1 8 standards/3_deazauridine/nmr/bmse001022/spectra_png/HH_COSY/01.png "Spectral image" ? bmse001022 1 9 standards/3_deazauridine/nmr/bmse001022/1H_13C_HMQC/ "Time-domain (raw spectral data)" ? bmse001022 1 9 standards/3_deazauridine/nmr/bmse001022/spectra_png/1H_13C_HMQC/00.png "Spectral image" ? bmse001022 1 9 standards/3_deazauridine/nmr/bmse001022/spectra_png/1H_13C_HMQC/01.png "Spectral image" ? bmse001022 1 10 standards/3_deazauridine/nmr/bmse001022/1H_13C_HSQC_SW_small/ "Time-domain (raw spectral data)" ? bmse001022 1 10 standards/3_deazauridine/nmr/bmse001022/spectra_png/1H_13C_HSQC_SW_small/00.png "Spectral image" ? bmse001022 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 bmse001022 _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 ? ? ? bmse001022 1 C 13 TMS "methyl carbons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse001022 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 bmse001022 _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" ? 8012.82051282051 ? ? bmse001022 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 ? ? bmse001022 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 ? ? bmse001022 1 2 ? ? bmse001022 1 3 ? ? bmse001022 1 4 ? ? bmse001022 1 5 ? ? bmse001022 1 6 ? ? bmse001022 1 7 ? ? bmse001022 1 8 ? ? bmse001022 1 9 ? ? bmse001022 1 10 ? ? bmse001022 1 11 ? ? bmse001022 1 12 ? ? bmse001022 1 13 ? ? bmse001022 1 14 ? ? bmse001022 1 15 ? ? bmse001022 1 16 ? ? bmse001022 1 17 ? ? bmse001022 1 18 ? ? bmse001022 1 19 ? ? bmse001022 1 20 ? ? bmse001022 1 21 ? ? bmse001022 1 22 ? ? bmse001022 1 23 ? ? bmse001022 1 24 ? ? bmse001022 1 25 ? ? bmse001022 1 26 ? ? bmse001022 1 27 ? ? bmse001022 1 28 ? ? bmse001022 1 29 ? ? bmse001022 1 30 ? ? bmse001022 1 31 ? ? bmse001022 1 32 ? ? bmse001022 1 33 ? ? bmse001022 1 34 ? ? bmse001022 1 35 ? ? bmse001022 1 36 ? ? bmse001022 1 37 ? ? bmse001022 1 38 ? ? bmse001022 1 39 ? ? bmse001022 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 9.09 ? Height bmse001022 1 2 9.50 ? Height bmse001022 1 3 7.64 ? Height bmse001022 1 4 7.39 ? Height bmse001022 1 5 5.25 ? Height bmse001022 1 6 5.35 ? Height bmse001022 1 7 5.28 ? Height bmse001022 1 8 5.47 ? Height bmse001022 1 9 11.00 ? Height bmse001022 1 10 10.50 ? Height bmse001022 1 11 2.63 ? Height bmse001022 1 12 2.65 ? Height bmse001022 1 13 1.10 ? Height bmse001022 1 14 1.95 ? Height bmse001022 1 15 1.10 ? Height bmse001022 1 16 1.87 ? Height bmse001022 1 17 1.89 ? Height bmse001022 1 18 0.72 ? Height bmse001022 1 19 2.49 ? Height bmse001022 1 20 6.10 ? Height bmse001022 1 21 6.51 ? Height bmse001022 1 22 3.20 ? Height bmse001022 1 23 0.92 ? Height bmse001022 1 24 1.84 ? Height bmse001022 1 25 4.26 ? Height bmse001022 1 26 3.11 ? Height bmse001022 1 27 3.78 ? Height bmse001022 1 28 1.70 ? Height bmse001022 1 29 1.62 ? Height bmse001022 1 30 1.10 ? Height bmse001022 1 31 1.65 ? Height bmse001022 1 32 2.43 ? Height bmse001022 1 33 1.45 ? Height bmse001022 1 34 2.46 ? Height bmse001022 1 35 1.56 ? Height bmse001022 1 36 1.12 ? Height bmse001022 1 37 1.67 ? Height bmse001022 1 38 0.98 ? Height bmse001022 1 39 15.00 ? Height bmse001022 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 7.8105 ? bmse001022 1 2 1 7.7950 ? bmse001022 1 3 1 5.9718 ? bmse001022 1 4 1 5.9642 ? bmse001022 1 5 1 5.9076 ? bmse001022 1 6 1 5.9024 ? bmse001022 1 7 1 5.8921 ? bmse001022 1 8 1 5.8869 ? bmse001022 1 9 1 5.5591 ? bmse001022 1 10 1 5.5539 ? bmse001022 1 11 1 5.3376 ? bmse001022 1 12 1 5.3276 ? bmse001022 1 13 1 5.1078 ? bmse001022 1 14 1 5.0985 ? bmse001022 1 15 1 5.0891 ? bmse001022 1 16 1 5.0312 ? bmse001022 1 17 1 5.0218 ? bmse001022 1 18 1 3.9664 ? bmse001022 1 19 1 3.9563 ? bmse001022 1 20 1 3.9472 ? bmse001022 1 21 1 3.9405 ? bmse001022 1 22 1 3.9321 ? bmse001022 1 23 1 3.9220 ? bmse001022 1 24 1 3.8557 ? bmse001022 1 25 1 3.8494 ? bmse001022 1 26 1 3.8429 ? bmse001022 1 27 1 3.8402 ? bmse001022 1 28 1 3.8337 ? bmse001022 1 29 1 3.6843 ? bmse001022 1 30 1 3.6777 ? bmse001022 1 31 1 3.6668 ? bmse001022 1 32 1 3.6603 ? bmse001022 1 33 1 3.5789 ? bmse001022 1 34 1 3.5722 ? bmse001022 1 35 1 3.5650 ? bmse001022 1 36 1 3.5555 ? bmse001022 1 37 1 3.5481 ? bmse001022 1 38 1 3.5410 ? bmse001022 1 39 1 3.3962 ? bmse001022 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 bmse001022 _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 ? ? bmse001022 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 ? ? bmse001022 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 ? ? bmse001022 2 2 ? ? bmse001022 2 3 ? ? bmse001022 2 4 ? ? bmse001022 2 5 ? ? bmse001022 2 6 ? ? bmse001022 2 7 ? ? bmse001022 2 8 ? ? bmse001022 2 9 ? ? bmse001022 2 10 ? ? bmse001022 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 0.94 ? Height bmse001022 2 2 0.96 ? Height bmse001022 2 3 0.97 ? Height bmse001022 2 4 1.19 ? Height bmse001022 2 5 0.96 ? Height bmse001022 2 6 1.36 ? Height bmse001022 2 7 1.16 ? Height bmse001022 2 8 1.20 ? Height bmse001022 2 9 1.35 ? Height bmse001022 2 10 0.96 ? Height bmse001022 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 1 166.3919 ? bmse001022 2 2 1 162.8775 ? bmse001022 2 3 1 134.9150 ? bmse001022 2 4 1 99.9072 ? bmse001022 2 5 1 97.7703 ? bmse001022 2 6 1 87.8027 ? bmse001022 2 7 1 84.0082 ? bmse001022 2 8 1 74.3782 ? bmse001022 2 9 1 69.2299 ? bmse001022 2 10 1 60.4068 ? bmse001022 2 stop_ save_