Dataset
1H nuclear magnetic resonance spectroscopy (1H 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 |
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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
Metadata Information
Field | Value |
---|---|
DOI | 10.14272/IJZVXCYUBMKLKT-ADAARDCZSA-N/NMR/1H/CDCl3/400 |
License URL | |
Source | https://www.chemotion-repository.net/inchikey/IJZVXCYUBMKLKT-ADAARDCZSA-N/NMR/1H/CDCl3/400 |
Version | |
Author | Benjamin Goerling |
Maintainer | Chemotion Repository |
Language | english |
MetadataCreated | 2024-09-06T22:32:34.470184 |
MetadataModified | 2024-09-07T11:51:41.721749 |
MetadataPublished | 2014-05-27 |
Field | Value |
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Measurement Technique | 1H 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. |