Dataset

3a-5a-7a-12a-cholestane-37122627-pentol-26-hydrogen-sulfate-sodium-salt.noesy

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-/m0/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-XCQBOXMOSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p47.s267.d1568
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1568
Version
Author Hahn M, von Elert E, Bigler L, Díaz Hernández MD, Schloerer NE.
Maintainer
Language english
MetadataPublished 2023-12-26 20:23:47
Related Molecule
  • nfdi4chem-mol2379 (Unknown Molecule)
    • Field Value
    Measurement Technique n
    Measurement Variables
    NMR solvent : MeOD

    acquisition nucleus : ['1H', '1H']

    NMR spectrum by dimensionality : 2

    NMR probe : Z150370_0002 (CPP TCI 500S1 H&F-C/N-D-05 Z)

    Temperature : 295.9996 K

    magnetic field strength : 11.74141864203209 Tesla

    number of scans : 32 scans

    nuclear magnetic resonance pulse sequence : noesygpph

    Spectral Width : [10.9346446363914, 10.9306611592926]

    number of data points : 32 points

    relaxation time measurement : 2 seconds

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