Dataset

1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)

dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)

Chemical Information

molecular Image
InChI InChI=1S/C20H26O3/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/h6-7,10,12,17H,5,8-9,11H2,1-4H3,(H,22,23)/t17-,19-,20-/m1/s1
SMILES OC(=O)[C@]1(C)CCC[C@]2([C@H]1CC(=O)c1c2ccc(c1)C(C)C)C
InChI Key MSWJSDLNPCSSNW-MISYRCLQSA-N
Exact Mass 314.419 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/MSWJSDLNPCSSNW-MISYRCLQSA-N/CHMO0001148
License URL
Source https://www.chemotion-repository.net/inchikey/MSWJSDLNPCSSNW-MISYRCLQSA-N/CHMO0001148
Version
Author Eckhard Thines
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-08-11
Related Molecule
  • (1R,4aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
    • Field Value
    Measurement Technique 1H–13C heteronuclear multiple bond coherence
    Measurement Variables
    Data-Source Molecule ID Data-Source
    J67.043J Nikkaji
    HY-133620 MedChemExpress
    DTXSID5075074 EPA CompTox Dashboard
    CHEMBL597919 ChEMBL
    29212 PubChem
    60032537 NMRShiftDB
    16512149 PubChem: Thomson Pharma
    18684-55-4 ACToR
    15654-55-4 ACToR
    I8PNL8FLID FDA SRS
    ZINC000005447545 ZINC
    SCHEMBL3212768 SureChEMBL
    The data in this table is sourced from UniChem at EBI.