data_bmse011674 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse011674 _Entry.Title ; NMR quality control of fragment libraries for screening ; _Entry.Type 'compound library' _Entry.Version_type original _Entry.Submission_date 2020-09-15 _Entry.Accession_date 2020-09-15 _Entry.Last_release_date 2020-09-15 _Entry.Original_release_date 2020-09-15 _Entry.Origination author _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.12018/bmse011674 loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 NMR solution bmse011674 stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Sridhar Sreeramulu S. . bmse011674 2 Christian Richter C. . bmse011674 3 Till Kuehn T. . bmse011674 4 Kamal Azzaoui K. . bmse011674 5 Marcel Blommers M. J.J. bmse011674 6 Rebecca 'Del Conte' R. . bmse011674 7 Marco Fragai M. . bmse011674 8 Nils Trieloff N. . bmse011674 9 Peter Schmieder P. . bmse011674 10 Marc Nazare M. . bmse011674 11 Edgar Specker E. . bmse011674 12 Vladimir Ivanov V. . bmse011674 13 Hartmut Oschkinat H. . bmse011674 14 Lucia Banci L. . bmse011674 15 Harald Schwalbe H. . bmse011674 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Entry_ID 1 iNEXT 'Infrastructure for NMR' bmse011674 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID spectral_peak_list 1 bmse011674 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 14 bmse011674 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 NMR-STAR 3.2.11.4 2020-09-15 . original author . bmse011674 stop_ loop_ _Auxiliary_files.ID _Auxiliary_files.Name _Auxiliary_files.Format _Auxiliary_files.URI _Auxiliary_files.Details _Auxiliary_files.Entry_ID 3 bmse011674.sdf sdf na 'Structure Definition File' bmse011674 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID bmse011674 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.DOI 10.1007/s10858-020-00327-9 _Citation.Title ; NMR quality control of fragment libraries for screening ; _Citation.Status published _Citation.Type 'open access' _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Year 2020 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Sridhar Sreeramulu S. . bmse011674 1 2 Christian Richter C. . bmse011674 1 3 Till Kuehn T. . bmse011674 1 4 Kamal Azzaoui K. . bmse011674 1 5 Marcel Blommers M. J.J. bmse011674 1 6 Rebecca 'Del Conte' R. . bmse011674 1 7 Marco Fragai M. . bmse011674 1 8 Nils Trieloff N. . bmse011674 1 9 Peter Schmieder P. . bmse011674 1 10 Marc Nazare M. . bmse011674 1 11 Edgar Specker E. . bmse011674 1 12 Vladimir Ivanov V. . bmse011674 1 13 Hartmut Oschkinat H. . bmse011674 1 14 Lucia Banci L. . bmse011674 1 15 Harald Schwalbe H. . bmse011674 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse011674 _Assembly.ID 1 _Assembly.Name 1-cyclohexyl-3-(furan-2-ylmethyl)urea _Assembly.Number_of_components 1 _Assembly.Paramagnetic no _Assembly.Thiol_state na 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.Entry_ID _Entity_assembly.Assembly_ID 1 Z44584192 1 $entity_1 yes native no no bmse011674 1 stop_ loop_ _Atom.Assembly_atom_ID _Atom.Entity_assembly_ID _Atom.Entity_ID _Atom.Comp_index_ID _Atom.Seq_ID _Atom.Comp_ID _Atom.Atom_ID _Atom.Type_symbol _Atom.Entry_ID _Atom.Assembly_ID 1 1 1 1 1 Z44584192 C1 C bmse011674 1 2 1 1 1 1 Z44584192 C2 C bmse011674 1 3 1 1 1 1 Z44584192 C3 C bmse011674 1 4 1 1 1 1 Z44584192 C4 C bmse011674 1 5 1 1 1 1 Z44584192 C5 C bmse011674 1 6 1 1 1 1 Z44584192 C6 C bmse011674 1 7 1 1 1 1 Z44584192 C7 C bmse011674 1 8 1 1 1 1 Z44584192 C8 C bmse011674 1 9 1 1 1 1 Z44584192 C9 C bmse011674 1 10 1 1 1 1 Z44584192 C10 C bmse011674 1 11 1 1 1 1 Z44584192 C11 C bmse011674 1 12 1 1 1 1 Z44584192 C12 C bmse011674 1 13 1 1 1 1 Z44584192 N13 N bmse011674 1 14 1 1 1 1 Z44584192 N14 N bmse011674 1 15 1 1 1 1 Z44584192 O15 O bmse011674 1 16 1 1 1 1 Z44584192 O16 O bmse011674 1 17 1 1 1 1 Z44584192 H17 H bmse011674 1 18 1 1 1 1 Z44584192 H18 H bmse011674 1 19 1 1 1 1 Z44584192 H19 H bmse011674 1 20 1 1 1 1 Z44584192 H20 H bmse011674 1 21 1 1 1 1 Z44584192 H21 H bmse011674 1 22 1 1 1 1 Z44584192 H22 H bmse011674 1 23 1 1 1 1 Z44584192 H23 H bmse011674 1 24 1 1 1 1 Z44584192 H24 H bmse011674 1 25 1 1 1 1 Z44584192 H25 H bmse011674 1 26 1 1 1 1 Z44584192 H26 H bmse011674 1 27 1 1 1 1 Z44584192 H27 H bmse011674 1 28 1 1 1 1 Z44584192 H28 H bmse011674 1 29 1 1 1 1 Z44584192 H29 H bmse011674 1 30 1 1 1 1 Z44584192 H30 H bmse011674 1 31 1 1 1 1 Z44584192 H31 H bmse011674 1 32 1 1 1 1 Z44584192 H32 H bmse011674 1 33 1 1 1 1 Z44584192 H33 H bmse011674 1 34 1 1 1 1 Z44584192 H34 H bmse011674 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse011674 _Entity.ID 1 _Entity.Name 1-cyclohexyl-3-(furan-2-ylmethyl)urea _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID Z44584192 _Entity.Nonpolymer_comp_label $chem_comp_1 _Entity.Number_of_monomers 1 _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Formula_weight 222.28351999999984 loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 Z44584192 $chem_comp_1 bmse011674 1 stop_ save_ #################### # Natural source # #################### 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 bmse011674 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _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.Superkingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 na na yes na na na na na bmse011674 1 stop_ save_ ######################### # Experimental source # ######################### 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 bmse011674 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 'chemical synthesis' bmse011674 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse011674 _Chem_comp.ID Z44584192 _Chem_comp.Provenance iNEXT _Chem_comp.Name 1-cyclohexyl-3-(furan-2-ylmethyl)urea _Chem_comp.Type non-polymer _Chem_comp.Number_atoms_all 34 _Chem_comp.Number_atoms_nh 16 _Chem_comp.InChI_code InChI=1S/C12H18N2O2/c15-12(13-9-11-7-4-8-16-11)14-10-5-2-1-3-6-10/h4,7-8,10H,1-3,5-6,9H2,(H2,13,14,15) _Chem_comp.Synonyms P8_B01 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Formula C12H18N2O2 _Chem_comp.Formula_weight 222.28351999999984 _Chem_comp.Formula_mono_iso_wt_nat 222.136827826 _Chem_comp.Formula_mono_iso_wt_13C 234.17708588200006 _Chem_comp.Formula_mono_iso_wt_15N 224.130897612 _Chem_comp.Formula_mono_iso_wt_13C_15N 236.17115566800007 _Chem_comp.Image_file_name bmse011674.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse011674.sdf _Chem_comp.Struct_file_format sdf loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID O=C(NCC=1OC=CC1)NC2CCCCC2 SMILES Bruker_TopSpin_FBS na bmse011674 Z44584192 O=C(NCc1ccco1)NC1CCCCC1 SMILES_CANONICAL RDKit 2017.09.3 bmse011674 Z44584192 O=C(NCc1ccco1)NC1CCCCC1 SMILES_ISOMERIC RDKit 2017.09.3 bmse011674 Z44584192 O=C(NCc1ccco1)NC1CCCCC1 SMILES RDKit 2017.09.3 bmse011674 Z44584192 O=C(NC1CCCCC1)NCc1ccco1 SMILES_CANONICAL OpenBabel 2.3.2 bmse011674 Z44584192 O=C(NC1CCCCC1)NCc1ccco1 SMILES OpenBabel 2.3.2 bmse011674 Z44584192 InChI=1S/C12H18N2O2/c15-12(13-9-11-7-4-8-16-11)14-10-5-2-1-3-6-10/h4,7-8,10H,1-3,5-6,9H2,(H2,13,14,15) InChI OpenBabel 2.3.2 bmse011674 Z44584192 PNMBIDMHBXLQHM-UHFFFAOYSA-N InChI_KEY OpenBabel 2.3.2 bmse011674 Z44584192 InChI=1S/C12H18N2O2/c15-12(13-9-11-7-4-8-16-11)14-10-5-2-1-3-6-10/h4,7-8,10H,1-3,5-6,9H2,(H2,13,14,15) InChI ALATIS na bmse011674 Z44584192 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C N 0 no 1 bmse011674 Z44584192 C2 C N 0 no 2 bmse011674 Z44584192 C3 C N 0 no 3 bmse011674 Z44584192 C4 C N 0 yes 4 bmse011674 Z44584192 C5 C N 0 no 5 bmse011674 Z44584192 C6 C N 0 no 6 bmse011674 Z44584192 C7 C N 0 yes 7 bmse011674 Z44584192 C8 C N 0 yes 8 bmse011674 Z44584192 C9 C N 0 no 9 bmse011674 Z44584192 C10 C N 0 no 10 bmse011674 Z44584192 C11 C N 0 yes 11 bmse011674 Z44584192 C12 C N 0 no 12 bmse011674 Z44584192 N13 N N 0 no 13 bmse011674 Z44584192 N14 N N 0 no 14 bmse011674 Z44584192 O15 O N 0 no 15 bmse011674 Z44584192 O16 O N 0 yes 16 bmse011674 Z44584192 H17 H N 0 no 17 bmse011674 Z44584192 H18 H N 0 no 18 bmse011674 Z44584192 H19 H N 0 no 19 bmse011674 Z44584192 H20 H N 0 no 20 bmse011674 Z44584192 H21 H N 0 no 21 bmse011674 Z44584192 H22 H N 0 no 22 bmse011674 Z44584192 H23 H N 0 no 23 bmse011674 Z44584192 H24 H N 0 no 24 bmse011674 Z44584192 H25 H N 0 no 25 bmse011674 Z44584192 H26 H N 0 no 26 bmse011674 Z44584192 H27 H N 0 no 27 bmse011674 Z44584192 H28 H N 0 no 28 bmse011674 Z44584192 H29 H N 0 no 29 bmse011674 Z44584192 H30 H N 0 no 30 bmse011674 Z44584192 H31 H N 0 no 31 bmse011674 Z44584192 H32 H N 0 no 32 bmse011674 Z44584192 H33 H N 0 no 33 bmse011674 Z44584192 H34 H N 0 no 34 bmse011674 Z44584192 stop_ loop_ _Atom_nomenclature.Naming_system _Atom_nomenclature.Atom_name _Atom_nomenclature.Atom_ID _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID author C16 C1 bmse011674 Z44584192 author C14 C2 bmse011674 Z44584192 author C15 C3 bmse011674 Z44584192 author C9 C4 bmse011674 Z44584192 author C13 C5 bmse011674 Z44584192 author C12 C6 bmse011674 Z44584192 author C7 C7 bmse011674 Z44584192 author C8 C8 bmse011674 Z44584192 author C10 C9 bmse011674 Z44584192 author C11 C10 bmse011674 Z44584192 author C2 C11 bmse011674 Z44584192 author C1 C12 bmse011674 Z44584192 author N5 N13 bmse011674 Z44584192 author N3 N14 bmse011674 Z44584192 author O6 O15 bmse011674 Z44584192 author O4 O16 bmse011674 Z44584192 author H33 H17 bmse011674 Z44584192 author H34 H18 bmse011674 Z44584192 author H29 H19 bmse011674 Z44584192 author H30 H20 bmse011674 Z44584192 author H31 H21 bmse011674 Z44584192 author H32 H22 bmse011674 Z44584192 author H21 H23 bmse011674 Z44584192 author H27 H24 bmse011674 Z44584192 author H28 H25 bmse011674 Z44584192 author H25 H26 bmse011674 Z44584192 author H26 H27 bmse011674 Z44584192 author H19 H28 bmse011674 Z44584192 author H20 H29 bmse011674 Z44584192 author H22 H30 bmse011674 Z44584192 author H23 H31 bmse011674 Z44584192 author H24 H32 bmse011674 Z44584192 author H18 H33 bmse011674 Z44584192 author H17 H34 bmse011674 Z44584192 ALATIS C1 C1 bmse011674 Z44584192 ALATIS C2 C2 bmse011674 Z44584192 ALATIS C3 C3 bmse011674 Z44584192 ALATIS C4 C4 bmse011674 Z44584192 ALATIS C5 C5 bmse011674 Z44584192 ALATIS C6 C6 bmse011674 Z44584192 ALATIS C7 C7 bmse011674 Z44584192 ALATIS C8 C8 bmse011674 Z44584192 ALATIS C9 C9 bmse011674 Z44584192 ALATIS C10 C10 bmse011674 Z44584192 ALATIS C11 C11 bmse011674 Z44584192 ALATIS C12 C12 bmse011674 Z44584192 ALATIS N13 N13 bmse011674 Z44584192 ALATIS N14 N14 bmse011674 Z44584192 ALATIS O15 O15 bmse011674 Z44584192 ALATIS O16 O16 bmse011674 Z44584192 ALATIS H17 H17 bmse011674 Z44584192 ALATIS H18 H18 bmse011674 Z44584192 ALATIS H19 H19 bmse011674 Z44584192 ALATIS H20 H20 bmse011674 Z44584192 ALATIS H21 H21 bmse011674 Z44584192 ALATIS H22 H22 bmse011674 Z44584192 ALATIS H23 H23 bmse011674 Z44584192 ALATIS H24 H24 bmse011674 Z44584192 ALATIS H25 H25 bmse011674 Z44584192 ALATIS H26 H26 bmse011674 Z44584192 ALATIS H27 H27 bmse011674 Z44584192 ALATIS H28 H28 bmse011674 Z44584192 ALATIS H29 H29 bmse011674 Z44584192 ALATIS H30 H30 bmse011674 Z44584192 ALATIS H31 H31 bmse011674 Z44584192 ALATIS H32 H32 bmse011674 Z44584192 ALATIS H33 H33 bmse011674 Z44584192 ALATIS H34 H34 bmse011674 Z44584192 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.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent AROM C4 C7 yes N 1 bmse011674 Z44584192 2 covalent AROM C7 C11 yes N 2 bmse011674 Z44584192 3 covalent AROM C8 C4 yes N 3 bmse011674 Z44584192 4 covalent AROM C8 O16 yes N 4 bmse011674 Z44584192 5 covalent AROM O16 C11 yes N 5 bmse011674 Z44584192 6 carbonyl DOUB O15 C12 no N 6 bmse011674 Z44584192 7 covalent SING C1 C2 no N 7 bmse011674 Z44584192 8 covalent SING C1 C3 no N 8 bmse011674 Z44584192 9 covalent SING C1 H17 no N 9 bmse011674 Z44584192 10 covalent SING C1 H18 no N 10 bmse011674 Z44584192 11 covalent SING C2 C5 no N 11 bmse011674 Z44584192 12 covalent SING C2 H19 no N 12 bmse011674 Z44584192 13 covalent SING C2 H20 no N 13 bmse011674 Z44584192 14 covalent SING C3 C6 no N 14 bmse011674 Z44584192 15 covalent SING C3 H21 no N 15 bmse011674 Z44584192 16 covalent SING C3 H22 no N 16 bmse011674 Z44584192 17 covalent SING C4 H23 no N 17 bmse011674 Z44584192 18 covalent SING C5 C10 no N 18 bmse011674 Z44584192 19 covalent SING C5 H24 no N 19 bmse011674 Z44584192 20 covalent SING C5 H25 no N 20 bmse011674 Z44584192 21 covalent SING C6 C10 no N 21 bmse011674 Z44584192 22 covalent SING C6 H26 no N 22 bmse011674 Z44584192 23 covalent SING C6 H27 no N 23 bmse011674 Z44584192 24 covalent SING C7 H28 no N 24 bmse011674 Z44584192 25 covalent SING C8 H29 no N 25 bmse011674 Z44584192 26 covalent SING C9 N13 no N 26 bmse011674 Z44584192 27 covalent SING C9 H30 no N 27 bmse011674 Z44584192 28 covalent SING C9 H31 no N 28 bmse011674 Z44584192 29 covalent SING C10 N14 no N 29 bmse011674 Z44584192 30 covalent SING C10 H32 no N 30 bmse011674 Z44584192 31 covalent SING C11 C9 no N 31 bmse011674 Z44584192 32 amide SING N13 C12 no N 32 bmse011674 Z44584192 33 covalent SING N13 H33 no N 33 bmse011674 Z44584192 34 amide SING N14 C12 no N 34 bmse011674 Z44584192 35 covalent SING N14 H34 no N 35 bmse011674 Z44584192 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse011674 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Z44584192 'natural abundance' 1 $assembly_1 1 $entity_1 solute 1 mM bmse011674 1 2 'Potassium phosphate' 'natural abundance' . . . . buffer 25 mM bmse011674 1 3 'Potassium chloride' 'natural abundance' . . . . salt 50 mM bmse011674 1 4 'Magnesium chloride' 'natural abundance' . . . . salt 5 mM bmse011674 1 5 D2O 'natural abundance' . . . . solvent 9 % bmse011674 1 6 H2O 'natural abundance' . . . . solvent 90 % bmse011674 1 7 DMSO '[2H U-100%]' . . . . solvent 1 % bmse011674 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse011674 _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 6.0 ? pH bmse011674 1 pressure 1 . atm bmse011674 1 temperature 298 0.1 K bmse011674 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse011674 _Software.ID 1 _Software.Name TopSpin _Software.Version 4.0.3 loop_ _Vendor.Name _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' http://www.bruker.com/products/mr/nmr/nmr-software/software/topspin/ bmse011674 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' bmse011674 1 'peak picking' bmse011674 1 processing bmse011674 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_Bruker _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_Bruker _NMR_spectrometer.Entry_ID bmse011674 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse011674 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _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.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $spectrometer_Bruker bmse011674 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1 text/directory 'NMR experiment directory' nmr/set01/ bmse011674 1 1 cmcproject.xml text/xml 'spectrum analysis' nmr/set01/1/pdata/1/ bmse011674 1 1 multiplet.txt text 'Peak list' nmr/set01/1/pdata/1/ bmse011674 1 1 spectrum_overview.pdf pdf 'Spectrum image' nmr/set01/1/pdata/1/ bmse011674 1 1 spectrum_overview.png image/png 'Spectral image' nmr/set01/1/pdata/1/ bmse011674 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_ref_set _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_ref_set _Chem_shift_reference.Entry_ID bmse011674 _Chem_shift_reference.ID 1 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.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TSP 'methyl protons' ppm 0.0 internal direct 1.0 bmse011674 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_1H _Spectral_peak_list.Entry_ID bmse011674 _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.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Details 'F1: 1H' loop_ _Spectral_dim.ID _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 600.1728185 H 1 'Full H' 12.0157698570257 ppm bmse011674 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse011674 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse011674 1 2 bmse011674 1 3 bmse011674 1 4 bmse011674 1 5 bmse011674 1 6 bmse011674 1 7 bmse011674 1 8 bmse011674 1 9 bmse011674 1 10 bmse011674 1 11 bmse011674 1 12 bmse011674 1 13 bmse011674 1 14 bmse011674 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Details _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 5.8922 m_2H_Q1 bmse011674 1 2 1 1.2147 m_6H bmse011674 1 3 1 3.2882 m_3H bmse011674 1 4 1 6.3297 m_2H bmse011674 1 5 1 1.5965 m_6H bmse011674 1 6 1 6.2195 m_1H bmse011674 1 7 1 4.1884 d_2H bmse011674 1 8 1 1.4779 m_3H bmse011674 1 9 1 7.3705 d_2H bmse011674 1 10 1 1.7218 m_6H bmse011674 1 11 1 1.0785 m_9H bmse011674 1 12 1 6.1792 d_2H bmse011674 1 13 1 2.4368 Imp1 bmse011674 1 14 1 2.6030 DMSO bmse011674 1 stop_ loop_ _Peak_coupling.ID _Peak_coupling.Peak_ID _Peak_coupling.Spectral_dim_ID _Peak_coupling.Coupling_val _Peak_coupling.Entry_ID _Peak_coupling.Spectral_peak_list_ID 1 1 1 6.2722 bmse011674 1 2 2 1 4.0314 bmse011674 1 3 3 1 4.7003 bmse011674 1 4 4 1 2.4759 bmse011674 1 5 5 1 4.2255 bmse011674 1 6 6 1 6.5473 bmse011674 1 7 7 1 5.8321 bmse011674 1 8 8 1 4.1375 bmse011674 1 9 9 1 1.1004 bmse011674 1 10 10 1 4.0439 bmse011674 1 11 11 1 4.8555 bmse011674 1 12 12 1 2.9711 bmse011674 1 13 13 1 0.0000 bmse011674 1 14 14 1 1.7881 bmse011674 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse011674 1 2 bmse011674 1 3 bmse011674 1 4 bmse011674 1 5 bmse011674 1 6 bmse011674 1 7 bmse011674 1 8 bmse011674 1 9 bmse011674 1 10 bmse011674 1 11 bmse011674 1 12 bmse011674 1 13 bmse011674 1 14 bmse011674 1 15 bmse011674 1 16 bmse011674 1 17 bmse011674 1 18 bmse011674 1 19 bmse011674 1 20 bmse011674 1 21 bmse011674 1 22 bmse011674 1 23 bmse011674 1 24 bmse011674 1 25 bmse011674 1 26 bmse011674 1 27 bmse011674 1 28 bmse011674 1 29 bmse011674 1 30 bmse011674 1 31 bmse011674 1 32 bmse011674 1 33 bmse011674 1 34 bmse011674 1 35 bmse011674 1 36 bmse011674 1 37 bmse011674 1 38 bmse011674 1 39 bmse011674 1 40 bmse011674 1 41 bmse011674 1 42 bmse011674 1 43 bmse011674 1 44 bmse011674 1 45 bmse011674 1 46 bmse011674 1 47 bmse011674 1 48 bmse011674 1 49 bmse011674 1 50 bmse011674 1 51 bmse011674 1 52 bmse011674 1 53 bmse011674 1 54 bmse011674 1 55 bmse011674 1 56 bmse011674 1 57 bmse011674 1 58 bmse011674 1 59 bmse011674 1 60 bmse011674 1 61 bmse011674 1 62 bmse011674 1 63 bmse011674 1 64 bmse011674 1 65 bmse011674 1 66 bmse011674 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 5.8975 bmse011674 1 2 1 5.8870 bmse011674 1 3 1 1.2516 bmse011674 1 4 1 1.2458 bmse011674 1 5 1 1.2397 bmse011674 1 6 1 1.2320 bmse011674 1 7 1 1.2313 bmse011674 1 8 1 1.2260 bmse011674 1 9 1 1.2205 bmse011674 1 10 1 1.2197 bmse011674 1 11 1 1.2043 bmse011674 1 12 1 1.1893 bmse011674 1 13 1 1.1836 bmse011674 1 14 1 1.1777 bmse011674 1 15 1 3.3156 bmse011674 1 16 1 3.3038 bmse011674 1 17 1 3.2967 bmse011674 1 18 1 3.2914 bmse011674 1 19 1 3.2838 bmse011674 1 20 1 3.2695 bmse011674 1 21 1 3.2677 bmse011674 1 22 1 3.2607 bmse011674 1 23 1 6.3338 bmse011674 1 24 1 6.3289 bmse011674 1 25 1 6.3256 bmse011674 1 26 1 1.6141 bmse011674 1 27 1 1.6079 bmse011674 1 28 1 1.6013 bmse011674 1 29 1 1.5916 bmse011674 1 30 1 1.5850 bmse011674 1 31 1 1.5789 bmse011674 1 32 1 6.2304 bmse011674 1 33 1 6.2207 bmse011674 1 34 1 6.2086 bmse011674 1 35 1 4.1835 bmse011674 1 36 1 4.1932 bmse011674 1 37 1 1.4951 bmse011674 1 38 1 1.4892 bmse011674 1 39 1 1.4826 bmse011674 1 40 1 1.4737 bmse011674 1 41 1 1.4669 bmse011674 1 42 1 1.4606 bmse011674 1 43 1 7.3695 bmse011674 1 44 1 7.3714 bmse011674 1 45 1 1.7353 bmse011674 1 46 1 1.7294 bmse011674 1 47 1 1.7221 bmse011674 1 48 1 1.7142 bmse011674 1 49 1 1.7083 bmse011674 1 50 1 1.1108 bmse011674 1 51 1 1.1048 bmse011674 1 52 1 1.0993 bmse011674 1 53 1 1.0923 bmse011674 1 54 1 1.0866 bmse011674 1 55 1 1.0719 bmse011674 1 56 1 1.0661 bmse011674 1 57 1 1.0518 bmse011674 1 58 1 1.0461 bmse011674 1 59 1 6.1767 bmse011674 1 60 1 6.1816 bmse011674 1 61 1 2.4368 bmse011674 1 62 1 2.5970 bmse011674 1 63 1 2.6000 bmse011674 1 64 1 2.6029 bmse011674 1 65 1 2.6060 bmse011674 1 66 1 2.6089 bmse011674 1 stop_ save_