Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Information

molecular Image
InChI InChI=1S/C30H38O9S/c1-5-40-30-29(37-21(3)32)28(36-18-22-9-7-6-8-10-22)27(39-26(33)16-11-20(2)31)25(38-30)19-35-17-23-12-14-24(34-4)15-13-23/h6-10,12-15,25,27-30H,5,11,16-19H2,1-4H3/t25-,27-,28+,29-,30+/m1/s1
SMILES CCS[C@@H]1O[C@H](COCc2ccc(cc2)OC)[C@H]([C@@H]([C@H]1OC(=O)C)OCc1ccccc1)OC(=O)CCC(=O)C
InChI Key HCFDSKUYXTUZNC-TWZZTNFBSA-N
Molecular Formula C30H38O9S
Exact Mass 574.682 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/HCFDSKUYXTUZNC-TWZZTNFBSA-N/NMR/1H/CDCl3/400
License URL
Source https://www.chemotion-repository.net/inchikey/HCFDSKUYXTUZNC-TWZZTNFBSA-N/NMR/1H/CDCl3/400
Version
Author Benjamin Goerling
Maintainer Chemotion Repository
Language english
MetadataPublished 2014-05-27
Related Molecule
  • [(2R,3R,4S,5R,6S)-5-acetyloxy-6-ethylsulfanyl-2-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl] 4-oxopentanoate
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    73427308 PubChem
    The data in this table is sourced from UniChem at EBI.