Dataset

sample[9]

This dataset contains NMR spectra obtained for the sample containing 5Α-CYPRINOL SULFATE

Chemical Information

molecular Image
InChI InChI=1S/C27H48O8S/c1-16(5-4-6-17(14-28)15-35-36(32,33)34)20-7-8-21-25-22(13-24(31)27(20,21)3)26(2)10-9-19(29)11-18(26)12-23(25)30/h16-25,28-31H,4-15H2,1-3H3,(H,32,33,34)/t16-,17?,18-,19-,20?,21?,22?,23-,24+,25?,26+,27-/m1/s1
SMILES C[C@@H](CCCC(CO)COS(=O)(=O)O)C1CCC2C3C(C[C@@H](O)[C@]21C)[C@]1(C)CC[C@H](O)C[C@H]1C[C@@H]3O
InChI Key KAOLEMQCYWHOJQ-CGNMDAICSA-N
Exact Mass 532.700 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p47.s1402.d6228
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D6228
Version
Author Hahn M, von Elert E, Bigler L, Díaz Hernández MD, Schloerer NE.
Maintainer
Language english
MetadataPublished 2025-09-27T18:53:17.000000Z
Related Molecule
  • [(6R)-2-(hydroxymethyl)-6-[(3R,5R,7R,10S,12S,13R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] hydrogen sulfate
    • Field Value
    Measurement Technique
    Measurement Variables
    NMR solvent :

    acquisition nucleus :

    NMR spectrum by dimensionality :

    NMR probe :

    Temperature : K

    magnetic field strength : Tesla

    number of scans : scans

    nuclear magnetic resonance pulse sequence :

    Spectral Width :

    number of data points : points

    relaxation time measurement : seconds

    Data-Source Molecule ID Data-Source
    10369794 PubChem
    60004113 NMRShiftDB
    15383340 PubChem: Thomson Pharma
    The data in this table is sourced from UniChem at EBI.