data_bmse011031 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse011031 _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/bmse011031 loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 NMR solution bmse011031 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. . bmse011031 2 Christian Richter C. . bmse011031 3 Till Kuehn T. . bmse011031 4 Kamal Azzaoui K. . bmse011031 5 Marcel Blommers M. J.J. bmse011031 6 Rebecca 'Del Conte' R. . bmse011031 7 Marco Fragai M. . bmse011031 8 Nils Trieloff N. . bmse011031 9 Peter Schmieder P. . bmse011031 10 Marc Nazare M. . bmse011031 11 Edgar Specker E. . bmse011031 12 Vladimir Ivanov V. . bmse011031 13 Hartmut Oschkinat H. . bmse011031 14 Lucia Banci L. . bmse011031 15 Harald Schwalbe H. . bmse011031 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Entry_ID 1 iNEXT 'Infrastructure for NMR' bmse011031 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID spectral_peak_list 1 bmse011031 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 14 bmse011031 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 . bmse011031 stop_ loop_ _Auxiliary_files.ID _Auxiliary_files.Name _Auxiliary_files.Format _Auxiliary_files.URI _Auxiliary_files.Details _Auxiliary_files.Entry_ID 3 bmse011031.sdf sdf na 'Structure Definition File' bmse011031 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID bmse011031 _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. . bmse011031 1 2 Christian Richter C. . bmse011031 1 3 Till Kuehn T. . bmse011031 1 4 Kamal Azzaoui K. . bmse011031 1 5 Marcel Blommers M. J.J. bmse011031 1 6 Rebecca 'Del Conte' R. . bmse011031 1 7 Marco Fragai M. . bmse011031 1 8 Nils Trieloff N. . bmse011031 1 9 Peter Schmieder P. . bmse011031 1 10 Marc Nazare M. . bmse011031 1 11 Edgar Specker E. . bmse011031 1 12 Vladimir Ivanov V. . bmse011031 1 13 Hartmut Oschkinat H. . bmse011031 1 14 Lucia Banci L. . bmse011031 1 15 Harald Schwalbe H. . bmse011031 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse011031 _Assembly.ID 1 _Assembly.Name 1-(2,3-dihydroindol-1-yl)-2-phenylethanone _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 Z30624464 1 $entity_1 yes native no no bmse011031 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 Z30624464 C1 C bmse011031 1 2 1 1 1 1 Z30624464 C2 C bmse011031 1 3 1 1 1 1 Z30624464 C3 C bmse011031 1 4 1 1 1 1 Z30624464 C4 C bmse011031 1 5 1 1 1 1 Z30624464 C5 C bmse011031 1 6 1 1 1 1 Z30624464 C6 C bmse011031 1 7 1 1 1 1 Z30624464 C7 C bmse011031 1 8 1 1 1 1 Z30624464 C8 C bmse011031 1 9 1 1 1 1 Z30624464 C9 C bmse011031 1 10 1 1 1 1 Z30624464 C10 C bmse011031 1 11 1 1 1 1 Z30624464 C11 C bmse011031 1 12 1 1 1 1 Z30624464 C12 C bmse011031 1 13 1 1 1 1 Z30624464 C13 C bmse011031 1 14 1 1 1 1 Z30624464 C14 C bmse011031 1 15 1 1 1 1 Z30624464 C15 C bmse011031 1 16 1 1 1 1 Z30624464 C16 C bmse011031 1 17 1 1 1 1 Z30624464 N17 N bmse011031 1 18 1 1 1 1 Z30624464 O18 O bmse011031 1 19 1 1 1 1 Z30624464 H19 H bmse011031 1 20 1 1 1 1 Z30624464 H20 H bmse011031 1 21 1 1 1 1 Z30624464 H21 H bmse011031 1 22 1 1 1 1 Z30624464 H22 H bmse011031 1 23 1 1 1 1 Z30624464 H23 H bmse011031 1 24 1 1 1 1 Z30624464 H24 H bmse011031 1 25 1 1 1 1 Z30624464 H25 H bmse011031 1 26 1 1 1 1 Z30624464 H26 H bmse011031 1 27 1 1 1 1 Z30624464 H27 H bmse011031 1 28 1 1 1 1 Z30624464 H28 H bmse011031 1 29 1 1 1 1 Z30624464 H29 H bmse011031 1 30 1 1 1 1 Z30624464 H30 H bmse011031 1 31 1 1 1 1 Z30624464 H31 H bmse011031 1 32 1 1 1 1 Z30624464 H32 H bmse011031 1 33 1 1 1 1 Z30624464 H33 H bmse011031 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse011031 _Entity.ID 1 _Entity.Name 1-(2,3-dihydroindol-1-yl)-2-phenylethanone _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID Z30624464 _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 237.2963999999998 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 Z30624464 $chem_comp_1 bmse011031 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 bmse011031 _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 bmse011031 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 bmse011031 _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' bmse011031 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 bmse011031 _Chem_comp.ID Z30624464 _Chem_comp.Provenance iNEXT _Chem_comp.Name 1-(2,3-dihydroindol-1-yl)-2-phenylethanone _Chem_comp.Type non-polymer _Chem_comp.Number_atoms_all 33 _Chem_comp.Number_atoms_nh 18 _Chem_comp.InChI_code InChI=1S/C16H15NO/c18-16(12-13-6-2-1-3-7-13)17-11-10-14-8-4-5-9-15(14)17/h1-9H,10-12H2 _Chem_comp.Synonyms P1_G04 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Formula C16H15NO _Chem_comp.Formula_weight 237.2963999999998 _Chem_comp.Formula_mono_iso_wt_nat 237.115364105 _Chem_comp.Formula_mono_iso_wt_13C 253.16904151300008 _Chem_comp.Formula_mono_iso_wt_15N 238.112398998 _Chem_comp.Formula_mono_iso_wt_13C_15N 254.1660764060001 _Chem_comp.Image_file_name bmse011031.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse011031.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(N1C=2C=CC=CC2CC1)CC=3C=CC=CC3 SMILES Bruker_TopSpin_FBS na bmse011031 Z30624464 O=C(Cc1ccccc1)N1CCc2ccccc21 SMILES_CANONICAL RDKit 2017.09.3 bmse011031 Z30624464 O=C(Cc1ccccc1)N1CCc2ccccc21 SMILES_ISOMERIC RDKit 2017.09.3 bmse011031 Z30624464 O=C(Cc1ccccc1)N1CCc2ccccc21 SMILES RDKit 2017.09.3 bmse011031 Z30624464 O=C(N1CCc2c1cccc2)Cc1ccccc1 SMILES_CANONICAL OpenBabel 2.3.2 bmse011031 Z30624464 O=C(N1CCc2c1cccc2)Cc1ccccc1 SMILES OpenBabel 2.3.2 bmse011031 Z30624464 InChI=1S/C16H15NO/c18-16(12-13-6-2-1-3-7-13)17-11-10-14-8-4-5-9-15(14)17/h1-9H,10-12H2 InChI OpenBabel 2.3.2 bmse011031 Z30624464 YIZXFZVLAQOAOS-UHFFFAOYSA-N InChI_KEY OpenBabel 2.3.2 bmse011031 Z30624464 InChI=1S/C16H15NO/c18-16(12-13-6-2-1-3-7-13)17-11-10-14-8-4-5-9-15(14)17/h1-9H,10-12H2 InChI ALATIS na bmse011031 Z30624464 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 1-(2,3-dihydroindol-1-yl)-2-phenylethanone 'IUPAC NAME' http://cactus.nci.nih.gov/chemical/structure na bmse011031 Z30624464 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 yes 1 bmse011031 Z30624464 C2 C N 0 yes 2 bmse011031 Z30624464 C3 C N 0 yes 3 bmse011031 Z30624464 C4 C N 0 yes 4 bmse011031 Z30624464 C5 C N 0 yes 5 bmse011031 Z30624464 C6 C N 0 yes 6 bmse011031 Z30624464 C7 C N 0 yes 7 bmse011031 Z30624464 C8 C N 0 yes 8 bmse011031 Z30624464 C9 C N 0 yes 9 bmse011031 Z30624464 C10 C N 0 no 10 bmse011031 Z30624464 C11 C N 0 no 11 bmse011031 Z30624464 C12 C N 0 no 12 bmse011031 Z30624464 C13 C N 0 yes 13 bmse011031 Z30624464 C14 C N 0 yes 14 bmse011031 Z30624464 C15 C N 0 yes 15 bmse011031 Z30624464 C16 C N 0 no 16 bmse011031 Z30624464 N17 N N 0 no 17 bmse011031 Z30624464 O18 O N 0 no 18 bmse011031 Z30624464 H19 H N 0 no 19 bmse011031 Z30624464 H20 H N 0 no 20 bmse011031 Z30624464 H21 H N 0 no 21 bmse011031 Z30624464 H22 H N 0 no 22 bmse011031 Z30624464 H23 H N 0 no 23 bmse011031 Z30624464 H24 H N 0 no 24 bmse011031 Z30624464 H25 H N 0 no 25 bmse011031 Z30624464 H26 H N 0 no 26 bmse011031 Z30624464 H27 H N 0 no 27 bmse011031 Z30624464 H28 H N 0 no 28 bmse011031 Z30624464 H29 H N 0 no 29 bmse011031 Z30624464 H30 H N 0 no 30 bmse011031 Z30624464 H31 H N 0 no 31 bmse011031 Z30624464 H32 H N 0 no 32 bmse011031 Z30624464 H33 H N 0 no 33 bmse011031 Z30624464 stop_ loop_ _Atom_nomenclature.Naming_system _Atom_nomenclature.Atom_name _Atom_nomenclature.Atom_ID _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID author C18 C1 bmse011031 Z30624464 author C16 C2 bmse011031 Z30624464 author C17 C3 bmse011031 Z30624464 author C15 C4 bmse011031 Z30624464 author C14 C5 bmse011031 Z30624464 author C13 C6 bmse011031 Z30624464 author C12 C7 bmse011031 Z30624464 author C11 C8 bmse011031 Z30624464 author C10 C9 bmse011031 Z30624464 author C8 C10 bmse011031 Z30624464 author C4 C11 bmse011031 Z30624464 author C5 C12 bmse011031 Z30624464 author C9 C13 bmse011031 Z30624464 author C6 C14 bmse011031 Z30624464 author C3 C15 bmse011031 Z30624464 author C2 C16 bmse011031 Z30624464 author N1 N17 bmse011031 Z30624464 author O7 O18 bmse011031 Z30624464 author H33 H19 bmse011031 Z30624464 author H31 H20 bmse011031 Z30624464 author H32 H21 bmse011031 Z30624464 author H30 H22 bmse011031 Z30624464 author H29 H23 bmse011031 Z30624464 author H28 H24 bmse011031 Z30624464 author H27 H25 bmse011031 Z30624464 author H26 H26 bmse011031 Z30624464 author H25 H27 bmse011031 Z30624464 author H23 H28 bmse011031 Z30624464 author H24 H29 bmse011031 Z30624464 author H19 H30 bmse011031 Z30624464 author H20 H31 bmse011031 Z30624464 author H21 H32 bmse011031 Z30624464 author H22 H33 bmse011031 Z30624464 ALATIS C1 C1 bmse011031 Z30624464 ALATIS C2 C2 bmse011031 Z30624464 ALATIS C3 C3 bmse011031 Z30624464 ALATIS C4 C4 bmse011031 Z30624464 ALATIS C5 C5 bmse011031 Z30624464 ALATIS C6 C6 bmse011031 Z30624464 ALATIS C7 C7 bmse011031 Z30624464 ALATIS C8 C8 bmse011031 Z30624464 ALATIS C9 C9 bmse011031 Z30624464 ALATIS C10 C10 bmse011031 Z30624464 ALATIS C11 C11 bmse011031 Z30624464 ALATIS C12 C12 bmse011031 Z30624464 ALATIS C13 C13 bmse011031 Z30624464 ALATIS C14 C14 bmse011031 Z30624464 ALATIS C15 C15 bmse011031 Z30624464 ALATIS C16 C16 bmse011031 Z30624464 ALATIS N17 N17 bmse011031 Z30624464 ALATIS O18 O18 bmse011031 Z30624464 ALATIS H19 H19 bmse011031 Z30624464 ALATIS H20 H20 bmse011031 Z30624464 ALATIS H21 H21 bmse011031 Z30624464 ALATIS H22 H22 bmse011031 Z30624464 ALATIS H23 H23 bmse011031 Z30624464 ALATIS H24 H24 bmse011031 Z30624464 ALATIS H25 H25 bmse011031 Z30624464 ALATIS H26 H26 bmse011031 Z30624464 ALATIS H27 H27 bmse011031 Z30624464 ALATIS H28 H28 bmse011031 Z30624464 ALATIS H29 H29 bmse011031 Z30624464 ALATIS H30 H30 bmse011031 Z30624464 ALATIS H31 H31 bmse011031 Z30624464 ALATIS H32 H32 bmse011031 Z30624464 ALATIS H33 H33 bmse011031 Z30624464 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 C1 C2 yes N 1 bmse011031 Z30624464 2 covalent AROM C1 C3 yes N 2 bmse011031 Z30624464 3 covalent AROM C2 C6 yes N 3 bmse011031 Z30624464 4 covalent AROM C3 C7 yes N 4 bmse011031 Z30624464 5 covalent AROM C4 C8 yes N 5 bmse011031 Z30624464 6 covalent AROM C5 C4 yes N 6 bmse011031 Z30624464 7 covalent AROM C5 C9 yes N 7 bmse011031 Z30624464 8 covalent AROM C6 C13 yes N 8 bmse011031 Z30624464 9 covalent AROM C7 C13 yes N 9 bmse011031 Z30624464 10 covalent AROM C8 C14 yes N 10 bmse011031 Z30624464 11 covalent AROM C9 C15 yes N 11 bmse011031 Z30624464 12 covalent AROM C14 C15 yes N 12 bmse011031 Z30624464 13 carbonyl DOUB O18 C16 no N 13 bmse011031 Z30624464 14 covalent SING C1 H19 no N 14 bmse011031 Z30624464 15 covalent SING C2 H20 no N 15 bmse011031 Z30624464 16 covalent SING C3 H21 no N 16 bmse011031 Z30624464 17 covalent SING C4 H22 no N 17 bmse011031 Z30624464 18 covalent SING C5 H23 no N 18 bmse011031 Z30624464 19 covalent SING C6 H24 no N 19 bmse011031 Z30624464 20 covalent SING C7 H25 no N 20 bmse011031 Z30624464 21 covalent SING C8 H26 no N 21 bmse011031 Z30624464 22 covalent SING C9 H27 no N 22 bmse011031 Z30624464 23 covalent SING C10 C11 no N 23 bmse011031 Z30624464 24 covalent SING C10 H28 no N 24 bmse011031 Z30624464 25 covalent SING C10 H29 no N 25 bmse011031 Z30624464 26 covalent SING C11 N17 no N 26 bmse011031 Z30624464 27 covalent SING C11 H30 no N 27 bmse011031 Z30624464 28 covalent SING C11 H31 no N 28 bmse011031 Z30624464 29 covalent SING C12 C16 no N 29 bmse011031 Z30624464 30 covalent SING C12 H32 no N 30 bmse011031 Z30624464 31 covalent SING C12 H33 no N 31 bmse011031 Z30624464 32 covalent SING C13 C12 no N 32 bmse011031 Z30624464 33 covalent SING C14 C10 no N 33 bmse011031 Z30624464 34 covalent SING C15 N17 no N 34 bmse011031 Z30624464 35 amide SING C16 N17 no N 35 bmse011031 Z30624464 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse011031 _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 Z30624464 'natural abundance' 1 $assembly_1 1 $entity_1 solute 1 mM bmse011031 1 2 'Potassium phosphate' 'natural abundance' . . . . buffer 25 mM bmse011031 1 3 'Potassium chloride' 'natural abundance' . . . . salt 50 mM bmse011031 1 4 'Magnesium chloride' 'natural abundance' . . . . salt 5 mM bmse011031 1 5 D2O 'natural abundance' . . . . solvent 9 % bmse011031 1 6 H2O 'natural abundance' . . . . solvent 90 % bmse011031 1 7 DMSO '[2H U-100%]' . . . . solvent 1 % bmse011031 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 bmse011031 _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 bmse011031 1 pressure 1 . atm bmse011031 1 temperature 298 0.1 K bmse011031 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse011031 _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/ bmse011031 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' bmse011031 1 'peak picking' bmse011031 1 processing bmse011031 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 bmse011031 _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 bmse011031 _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 bmse011031 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/ bmse011031 1 1 cmcproject.xml text/xml 'spectrum analysis' nmr/set01/1/pdata/1/ bmse011031 1 1 multiplet.txt text 'Peak list' nmr/set01/1/pdata/1/ bmse011031 1 1 spectrum_overview.pdf pdf 'Spectrum image' nmr/set01/1/pdata/1/ bmse011031 1 1 spectrum_overview.png image/png 'Spectral image' nmr/set01/1/pdata/1/ bmse011031 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 bmse011031 _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 bmse011031 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 bmse011031 _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 bmse011031 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 bmse011031 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse011031 1 2 bmse011031 1 3 bmse011031 1 4 bmse011031 1 5 bmse011031 1 6 bmse011031 1 7 bmse011031 1 8 bmse011031 1 9 bmse011031 1 10 bmse011031 1 11 bmse011031 1 12 bmse011031 1 13 bmse011031 1 14 bmse011031 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 4.1529 t_1H bmse011031 1 2 1 7.2770 m_4H bmse011031 1 3 1 7.9477 m_1H bmse011031 1 4 1 7.3504 t_2H bmse011031 1 5 1 7.1810 t_1H bmse011031 1 6 1 3.8704 s_2H bmse011031 1 7 1 1.0928 m_2H bmse011031 1 8 1 2.7168 Imp2 bmse011031 1 9 1 3.5680 q_1H bmse011031 1 10 1 2.6029 DMSO bmse011031 1 11 1 3.2697 s_2H bmse011031 1 12 1 2.4848 Imp1 bmse011031 1 13 1 3.1448 t_3H bmse011031 1 14 1 7.0732 t_1H_Q1 bmse011031 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 8.4730 bmse011031 1 2 2 1 8.6564 bmse011031 1 3 3 1 4.1265 bmse011031 1 4 4 1 7.4277 bmse011031 1 5 5 1 7.3176 bmse011031 1 6 6 1 0.0000 bmse011031 1 7 7 1 7.0975 bmse011031 1 8 8 1 0.0000 bmse011031 1 9 9 1 7.1159 bmse011031 1 10 10 1 1.8156 bmse011031 1 11 11 1 0.0000 bmse011031 1 12 12 1 0.0000 bmse011031 1 13 13 1 8.5280 bmse011031 1 14 14 1 7.2076 bmse011031 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse011031 1 2 bmse011031 1 3 bmse011031 1 4 bmse011031 1 5 bmse011031 1 6 bmse011031 1 7 bmse011031 1 8 bmse011031 1 9 bmse011031 1 10 bmse011031 1 11 bmse011031 1 12 bmse011031 1 13 bmse011031 1 14 bmse011031 1 15 bmse011031 1 16 bmse011031 1 17 bmse011031 1 18 bmse011031 1 19 bmse011031 1 20 bmse011031 1 21 bmse011031 1 22 bmse011031 1 23 bmse011031 1 24 bmse011031 1 25 bmse011031 1 26 bmse011031 1 27 bmse011031 1 28 bmse011031 1 29 bmse011031 1 30 bmse011031 1 31 bmse011031 1 32 bmse011031 1 33 bmse011031 1 34 bmse011031 1 35 bmse011031 1 36 bmse011031 1 37 bmse011031 1 38 bmse011031 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 4.1388 bmse011031 1 2 1 4.1527 bmse011031 1 3 1 4.1670 bmse011031 1 4 1 7.2986 bmse011031 1 5 1 7.2863 bmse011031 1 6 1 7.2671 bmse011031 1 7 1 7.2553 bmse011031 1 8 1 7.9546 bmse011031 1 9 1 7.9486 bmse011031 1 10 1 7.9409 bmse011031 1 11 1 7.3380 bmse011031 1 12 1 7.3508 bmse011031 1 13 1 7.3628 bmse011031 1 14 1 7.1688 bmse011031 1 15 1 7.1811 bmse011031 1 16 1 7.1932 bmse011031 1 17 1 3.8704 bmse011031 1 18 1 1.1046 bmse011031 1 19 1 1.0927 bmse011031 1 20 1 1.0809 bmse011031 1 21 1 2.7168 bmse011031 1 22 1 3.5502 bmse011031 1 23 1 3.5622 bmse011031 1 24 1 3.5739 bmse011031 1 25 1 3.5858 bmse011031 1 26 1 2.5968 bmse011031 1 27 1 2.5998 bmse011031 1 28 1 2.6029 bmse011031 1 29 1 2.6060 bmse011031 1 30 1 2.6089 bmse011031 1 31 1 3.2697 bmse011031 1 32 1 2.4848 bmse011031 1 33 1 3.1306 bmse011031 1 34 1 3.1449 bmse011031 1 35 1 3.1590 bmse011031 1 36 1 7.0612 bmse011031 1 37 1 7.0733 bmse011031 1 38 1 7.0852 bmse011031 1 stop_ save_