Dataset

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

Chemical Info

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

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p47.s267.d1570
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D1570
Version
Author	Hahn M, von Elert E, Bigler L, Díaz Hernández MD, Schloerer NE.
Maintainer
Language	english
MetadataCreated	2024-04-22T16:11:11.375313
MetadataModified	2024-09-23T09:32:11.948421
MetadataPublished	2023-12-26 20:23:47

Field	Value
Measurement Technique	heteronuclear multiple bond coherence
Measurement Variables	NMR solvent : MeOD acquisition nucleus : ['1H', '13C'] NMR spectrum by dimensionality : 2 NMR probe : Z150370_0002 (CPP TCI 500S1 H&F-C/N-D-05 Z) Temperature : 295.9986 K magnetic field strength : 11.74141864203209 Tesla number of scans : 128 scans nuclear magnetic resonance pulse sequence : hmbcetgpl3nd Spectral Width : [10.4183123151505, 219.733111306527] number of data points : 31 points relaxation time measurement : 1.5 seconds

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