Dataset

KL-EpoxCytoC-21-AF488[13C]

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

Chemical Information

molecular Image
InChI 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
SMILES 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
InChI Key OARVAQHMNLDXKO-ISYMLLBKSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p127.s1332.d5881
License URL https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source https://nmrxiv.org/D5881
Version
Author
Maintainer
Language english
MetadataPublished 2025-09-08T13:49:37.000000Z
Related Molecule
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
NMR solvent : DMSO

acquisition nucleus : ['13C']

NMR spectrum by dimensionality : 1

NMR probe : Z140404_0001 (CP TXO 800S7 C/N-H-D-05 Z LT)

Temperature : 298.0024 K

magnetic field strength : 18.783831216712734 Tesla

number of scans : 4096 scans

nuclear magnetic resonance pulse sequence : zgzrse

Spectral Width : 221.933038485993

number of data points : 37888 points

relaxation time measurement : 0.1 seconds

Data-Source Molecule ID Data-Source
No additional information available for this Dataset.