Dataset

3a-5a-7a-12a-cholestane-37122627-pentol-26-hydrogen-sulfate-sodium-salt.1d

Chemical Info

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.d1566
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1566
Version
Author Hahn M, von Elert E, Bigler L, Díaz Hernández MD, Schloerer NE.
Maintainer
Language english
MetadataCreated 2024-04-22T16:11:19.160119
MetadataModified 2024-09-23T09:32:13.034025
MetadataPublished 2023-12-26 20:23:47
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
NMR solvent : MeOD

acquisition nucleus : ['1H']

NMR spectrum by dimensionality : 1

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

Temperature : 296.0013 K

magnetic field strength : 11.74141864203209 Tesla

number of scans : 64 scans

nuclear magnetic resonance pulse sequence : zg30

Spectral Width : 5.98896699367992

number of data points : 6 points

relaxation time measurement : 1.5 seconds