Dataset
13C nuclear magnetic resonance spectroscopy (13C NMR)
Chemical Info
InChI | InChI=1S/C16H24O9S/c1-6-26-16-15(24-11(5)20)14(23-10(4)19)13(22-9(3)18)12(25-16)7-21-8(2)17/h12-16H,6-7H2,1-5H3/t12-,13-,14+,15-,16+/m1/s1 |
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SMILES | CCS[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C |
InChI Key | YPNFVZQPWZMHIF-LJIZCISZSA-N |
Molecular Formula | C16H24O9S |
Exact Mass | 392.421 g/mol |
Data and Resources
Metadata Information
Field | Value |
---|---|
DOI | 10.14272/YPNFVZQPWZMHIF-LJIZCISZSA-N/NMR/13C/CDCl3/100 |
License URL | |
Source | https://www.chemotion-repository.net/inchikey/YPNFVZQPWZMHIF-LJIZCISZSA-N/NMR/13C/CDCl3/100 |
Version | |
Author | Benjamin Goerling |
Maintainer | Chemotion Repository |
Language | english |
MetadataCreated | 2024-09-06T22:51:11.433508 |
MetadataModified | 2024-09-07T12:09:19.245282 |
MetadataPublished | 2014-05-27 |
Field | Value |
---|---|
Measurement Technique | 13C nuclear magnetic resonance spectroscopy |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
---|---|
16015101 | PubChem: Thomson Pharma |
SCHEMBL4181385 | SureChEMBL |
10960161 | PubChem |
26748184 | eMolecules |
CB9731426 | ChemicalBook |
J789.855J | Nikkaji |
POCTEI | CCDC |
ZINC000033358925 | ZINC |
The data in this table is sourced from UniChem at EBI. |