Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Information

molecular Image
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

Metadata Information

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
MetadataPublished 2014-05-27
Related Molecule
  • [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-ethylsulfanyl-4-phenylmethoxyoxan-2-yl]methyl acetate
    • 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.