Dataset

nuclear magnetic resonance spectroscopy (NMR)

dataset for nuclear magnetic resonance spectroscopy (NMR)

Chemical Information

molecular Image
InChI InChI=1S/C20H20O6/c1-24-17-6-10(3-4-15(17)21)19-12-8-16(22)18(25-2)7-11(12)5-13-14(19)9-26-20(13)23/h3-4,6-8,13-14,19,21-22H,5,9H2,1-2H3/t13?,14-,19-/m0/s1
SMILES COc1cc2CC3C(=O)OC[C@@H]3[C@H](c2cc1O)c1ccc(c(c1)OC)O
InChI Key CAYMSCGTKZIVTN-YYVQVQHNSA-N
Exact Mass 356.369 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/CAYMSCGTKZIVTN-YYVQVQHNSA-N/CHMO0000591
License URL
Source https://www.chemotion-repository.net/inchikey/CAYMSCGTKZIVTN-YYVQVQHNSA-N/CHMO0000591
Version
Author Eckhard Thines
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-08-11
Related Molecule
  • (9S,9aR)-7-hydroxy-9-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one
    • Field Value
    Measurement Technique nuclear magnetic resonance spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    59733571 PubChem
    SCHEMBL14169089 SureChEMBL
    The data in this table is sourced from UniChem at EBI.