Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Info

InChI	InChI=1S/C21H28O8S/c1-5-30-21-20(28-15(4)24)19(26-11-16-9-7-6-8-10-16)18(27-14(3)23)17(29-21)12-25-13(2)22/h6-10,17-21H,5,11-12H2,1-4H3/t17-,18-,19+,20-,21+/m1/s1
SMILES	CCS[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OCc1ccccc1)OC(=O)C
InChI Key	IJZVXCYUBMKLKT-ADAARDCZSA-N
Molecular Formula	C21H28O8S
Exact Mass	440.507 g/mol

Data and Resources

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Metadata Information

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• Molecule Data-Sources

Field	Value
DOI	10.14272/IJZVXCYUBMKLKT-ADAARDCZSA-N/NMR/13C/CDCl3/100
License URL
Source	https://www.chemotion-repository.net/inchikey/IJZVXCYUBMKLKT-ADAARDCZSA-N/NMR/13C/CDCl3/100
Version
Author	Benjamin Goerling
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-06T22:32:37.302180
MetadataModified	2024-09-07T11:51:45.247210
MetadataPublished	2014-05-27

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables

Data-Source Molecule ID	Data-Source
10094789	PubChem
15082131	PubChem: Thomson Pharma
The data in this table is sourced from UniChem at EBI.