Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Info

molecular Image
InChI InChI=1S/C20H28O3/c1-12(2)13-6-7-15-14(10-13)16(21)11-17-19(15,3)8-5-9-20(17,4)18(22)23/h6-7,10,12,16-17,21H,5,8-9,11H2,1-4H3,(H,22,23)/t16-,17+,19+,20+/m0/s1
SMILES OC(=O)[C@]1(C)CCC[C@]2([C@H]1C[C@H](O)c1c2ccc(c1)C(C)C)C
InChI Key GPFVBJYXFRIOFB-ONCXSQPRSA-N
Exact Mass 316.435 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/GPFVBJYXFRIOFB-ONCXSQPRSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/GPFVBJYXFRIOFB-ONCXSQPRSA-N/CHMO0000593
Version
Author Eckhard Thines
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-08-11
Related Molecule
  • (1R,4aS,9S,10aR)-9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
    • Field Value
    Measurement Technique CHMO:0000593
    Measurement Variables
    Data-Source Molecule ID Data-Source
    J2.336.390I Nikkaji
    CHEMBL604787 ChEMBL
    70043897 NMRShiftDB
    13370052 PubChem
    ZINC000013302302 ZINC
    SCHEMBL13923391 SureChEMBL
    The data in this table is sourced from UniChem at EBI.