Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

Molecular Image
InChI InChI=1S/C20H26O4/c1-18(2,24)12-6-7-14-13(10-12)15(21)11-16-19(14,3)8-5-9-20(16,4)17(22)23/h6-7,10,16,24H,5,8-9,11H2,1-4H3,(H,22,23)/t16-,19-,20-/m1/s1
SMILES OC(=O)[C@]1(C)CCC[C@]2([C@H]1CC(=O)c1c2ccc(c1)C(O)(C)C)C
InChI Key MXPXAZNVQUWDFH-NSISKUIASA-N
Exact Mass 330.418 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/MXPXAZNVQUWDFH-NSISKUIASA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/MXPXAZNVQUWDFH-NSISKUIASA-N/CHMO0000595
Version
Author Jana Klein
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-08-11
Related Molecule
  • (1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Date : 2021-12-14

    Start time : 19:36:59 UTC

    Creator : Chemotion Initiative

    Label : JCL-76

    ID : 136747

    Solvent : MeOD

    Temperature : 293.9991 K K

    Puls programme : zgpg30

    Number of scans : 5120

    Instrument : spect

    Name : TopSpin

    Version : 3.6.4

    Data-Source Molecule ID Data-Source
    CHEMBL597920 chembl
    31674431 surechembl
    14017925 pubchem
    Molport-001-740-915 molport
    The data in this table is sourced from UniChem at EBI.