Dataset

10-cyst styelsamine B TFA CD3OD[2]

This dataset contains NMR spectra obtained for the sample -10-cyst styelsamine B TFA CD3OD Nucleus: 1H NMR Solvent: MeOD NMR Probe: Z119470_0144 (PA BBO 500S1 BBF-H-D-05 Z SP) NMR Pulse Sequence: 1d Temperature: 297.999 Observed Frequency: 500.19 Magnetic Field Strength: 11.74775999581523 Number of Scans: 32 NMR Pulse Sequence: zg30 Spectral Width: 19.9923029253884 Number of Data Points: 32768 Relaxation Delay: 0.1 Observed Frequency: 500.19250095 Nucleus: 13C NMR Solvent: MeOD NMR Probe: 5 mm PABBO BB/19F-1H/D Z-GRD Z104450/0124 NMR Pulse Sequence: 1d Temperature: 300 Observed Frequency: 100.612769 Magnetic Field Strength: 9.39626001094152 Number of Scans: 14000 NMR Pulse Sequence: zgpg Spectral Width: 238.894067598854 Number of Data Points: 65536 Relaxation Delay: 0.6315409 Observed Frequency: 100.62393671

Chemical Information

molecular Image
InChI InChI=1S/C21H22N4O2S.2C2HF3O2/c1-12(26)23-9-7-15-18-17-14(13-4-2-3-5-16(13)25-18)6-10-24-19(17)20(27)21(15)28-11-8-22;2*3-2(4,5)1(6)7/h2-6,10,25,27H,7-9,11,22H2,1H3,(H,23,26);2*(H,6,7)
SMILES CC(=O)NCCC1=C(SCCN)C(O)=C2N=CC=C3C4=CC=CC=C4NC1=C32.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChI Key HQVVSOOVKVHJHY-UHFFFAOYSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p149.s1497.d6577
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D6577
Version
Author Qiqi Wang, Melissa M. Cadelis, Brent R. Copp
Maintainer
Language english
MetadataPublished 2025-10-14T21:24:39.000000Z
Related Molecule
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
NMR solvent : MeOD

acquisition nucleus : ['13C']

NMR spectrum by dimensionality : 1

NMR probe : 5 mm PABBO BB/19F-1H/D Z-GRD Z104450/0124

Temperature : 300 K

magnetic field strength : 9.39626001094152 Tesla

number of scans : 14000 scans

nuclear magnetic resonance pulse sequence : zgpg

Spectral Width : 238.894067598854

number of data points : 65536 points

relaxation time measurement : 0.6315409 seconds

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