@prefix cheminf: . @prefix chmo: . @prefix dcat: . @prefix dct: . @prefix foaf: . @prefix prov: . @prefix schema1: . @prefix xsd: . a dcat:Dataset ; dct:conformsTo [ a dct:Standard ; dct:identifier ], [ a dct:Standard ] ; dct:creator [ a foaf:Agent ; foaf:name "NA" ] ; dct:description "This dataset contains NMR spectra obtained for the sample -KL-EpoxCytoC-21-AF488 Nucleus: 13C NMR Solvent: DMSO NMR Probe: Z140404_0001 (CP TXO 800S7 C/N-H-D-05 Z LT) NMR Pulse Sequence: 1d Temperature: 298.0024 Observed Frequency: 201.132500478 Magnetic Field Strength: 18.783831216712734 Number of Scans: 4096 NMR Pulse Sequence: zgzrse Spectral Width: 221.933038485993 Number of Data Points: 37888 Relaxation Delay: 0.1 Observed Frequency: 201.15462505 Nucleus: 1H NMR Solvent: DMSO NMR Probe: Z140404_0001 (CP TXO 800S7 C/N-H-D-05 Z LT) NMR Pulse Sequence: 1d Temperature: 298.0019 Observed Frequency: 799.89 Magnetic Field Strength: 18.78669254293897 Number of Scans: 64 NMR Pulse Sequence: zg30 Spectral Width: 20.0347119277826 Number of Data Points: 49152 Relaxation Delay: 2 Observed Frequency: 799.893758563 Nucleus: 1H,1H NMR Solvent: DMSO NMR Probe: Z140404_0001 (CP TXO 800S7 C/N-H-D-05 Z LT) NMR Pulse Sequence: cosy Temperature: 298.0005 Observed Frequency: 799.89,799.89 Magnetic Field Strength: 18.78669254293897 Number of Scans: 4 NMR Pulse Sequence: cosygpqf Spectral Width: 20.1639681337683,20.1639681337683 Number of Data Points: 8192,512 Relaxation Delay: 1.5 Observed Frequency: 799.893758563,799.893758563 Nucleus: 1H,13C NMR Solvent: DMSO NMR Probe: Z140404_0001 (CP TXO 800S7 C/N-H-D-05 Z LT) NMR Pulse Sequence: hmbc Temperature: 298.0021 Observed Frequency: 799.89,201.132500478 Magnetic Field Strength: 18.78669254293897 Number of Scans: 4 NMR Pulse Sequence: hmbcetgpl3nd Spectral Width: 20.1639681337683,200.457656871986 Number of Data Points: 8192,512 Relaxation Delay: 1.5 Observed Frequency: 799.893758563,201.152608857 Nucleus: 1H,13C NMR Solvent: DMSO NMR Probe: Z140404_0001 (CP TXO 800S7 C/N-H-D-05 Z LT) NMR Pulse Sequence: hsqc Temperature: 298 Observed Frequency: 799.89,201.132500478 Magnetic Field Strength: 18.78669254293897 Number of Scans: 4 NMR Pulse Sequence: hsqcedetgpsisp2.3 Spectral Width: 16.0277695199846,130.145902315842 Number of Data Points: 4096,512 Relaxation Delay: 1.5 Observed Frequency: 799.893759673,201.143562766" ; dct:identifier "https://doi.org/10.57992/nmrxiv.p127.s1332.d5883" ; dct:issued "2025-12-10"^^xsd:date ; dct:language ; dct:modified "2026-01-03"^^xsd:date ; dct:publisher ; dct:subject ; dct:title "KL-EpoxCytoC-21-AF488[COSY]" ; dcat:landingPage ; prov:wasGeneratedBy . a dct:LinguisticSystem . a schema1:DefinedTerm ; schema1:name "peak identification" . chmo:0000599 a schema1:DefinedTerm ; schema1:name "correlation spectroscopy" . chmo:0000800 a schema1:DefinedTerm ; schema1:name "spectrum" . a , prov:Activity ; prov:used . a chmo:0000599, prov:Activity . a prov:Entity ; dct:relation [ a cheminf:000113, prov:Entity ; dct:title "assigned InChi" ; prov:value "InChI=1S/C59H66N4O21S2/c1-30-9-8-12-39-46(65)32(3)31(2)45-42(27-33-10-6-5-7-11-33)63-57(70)59(39,45)54(49-53(84-49)58(4,71)52(30)66)82-43(64)29-81-26-25-80-24-23-79-22-21-78-20-19-62-55(67)34-13-14-35(38(28-34)56(68)69)44-36-15-17-40(60)50(85(72,73)74)47(36)83-48-37(44)16-18-41(61)51(48)86(75,76)77/h5-8,10-18,28,30,39,42,45-46,49,53-54,60,65,71H,9,19-27,29,61H2,1-4H3,(H,62,67)(H,63,70)(H,68,69)(H,72,73,74)(H,75,76,77)/b12-8+,60-40?/t30-,39-,42-,45-,46+,49+,53+,54+,58-,59-/m0/s1" ], [ a cheminf:000113, prov:Entity ; dct:title "assigned InChi" ; prov:value "InChI=1S/C59H66N4O21S2/c1-30-9-8-12-39-46(65)32(3)31(2)45-42(27-33-10-6-5-7-11-33)63-57(70)59(39,45)54(49-53(84-49)58(4,71)52(30)66)82-43(64)29-81-26-25-80-24-23-79-22-21-78-20-19-62-55(67)34-13-14-35(38(28-34)56(68)69)44-36-15-17-40(60)50(85(72,73)74)47(36)83-48-37(44)16-18-41(61)51(48)86(75,76)77/h5-8,10-18,28,30,39,42,45-46,49,53-54,60,65,71H,9,19-27,29,61H2,1-4H3,(H,62,67)(H,63,70)(H,68,69)(H,72,73,74)(H,75,76,77)/b12-8+,60-40?/t30-,39-,42-,45-,46+,49+,53+,54+,58-,59-/m0/s1" ], [ a cheminf:000018, prov:Entity ; dct:title "assigned SMILES" ; prov:value "CC1=C(C)[C@H]2[C@H](CC3=CC=CC=C3)NC(=O)[C@]23[C@H](OC(=O)COCCOCCOCCOCCNC(=O)C2=CC(C(=O)O)=C(C4=C5C=CC(=N)C(S(=O)(=O)O)=C5OC5=C4C=CC(N)=C5S(=O)(=O)O)C=C2)[C@@H]2O[C@H]2[C@@](C)(O)C(=O)[C@@H](C)C/C=C/[C@H]3[C@@H]1O" ], [ a cheminf:000018, prov:Entity ; dct:title "assigned SMILES" ; prov:value "CC1=C(C)[C@H]2[C@H](CC3=CC=CC=C3)NC(=O)[C@]23[C@H](OC(=O)COCCOCCOCCOCCNC(=O)C2=CC(C(=O)O)=C(C4=C5C=CC(=N)C(S(=O)(=O)O)=C5OC5=C4C=CC(N)=C5S(=O)(=O)O)C=C2)[C@@H]2O[C@H]2[C@@](C)(O)C(=O)[C@@H](C)C/C=C/[C@H]3[C@@H]1O" ], [ a cheminf:000037, prov:Entity ; dct:title "assigned IUPACChemicalFormula" ; prov:value "not available" ], [ a cheminf:000059, prov:Entity ; dct:title "assigned InChiKey" ; prov:value "OARVAQHMNLDXKO-ISYMLLBKSA-N" ], [ a cheminf:000059, prov:Entity ; dct:title "assigned InChiKey" ; prov:value "OARVAQHMNLDXKO-ISYMLLBKSA-N" ], [ a cheminf:000037, prov:Entity ; dct:title "assigned IUPACChemicalFormula" ; prov:value "not available" ] . a chmo:0000800, prov:Entity ; prov:wasGeneratedBy . a foaf:Document . a foaf:Organization ; foaf:name "nmrXiv" . cheminf:000018 a schema1:DefinedTerm ; schema1:name "SMILES" . cheminf:000037 a schema1:DefinedTerm ; schema1:name "IUPACChemicalFormula" . cheminf:000059 a schema1:DefinedTerm ; schema1:name "InChiKey" . cheminf:000113 a schema1:DefinedTerm ; schema1:name "InChi" .