Dataset

VS-20220502-Diterpen 1[20]

Chemical Information

molecular Image
InChI InChI=1S/C20H30O/c1-13(2)14-7-8-16-15(11-14)17(21)12-18-19(3,4)9-6-10-20(16,18)5/h7-8,11,13,17-18,21H,6,9-10,12H2,1-5H3/t17-,18-,20+/m0/s1
SMILES CC(C)C1=CC2=C(C=C1)[C@@]1(C)CCCC(C)(C)[C@@H]1C[C@@H]2O
InChI Key JMYBTVXXLMTVKS-CMKODMSKSA-N
Molecular Formula C20H30O
Exact Mass 286.500 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p56.s303.d1766
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1766
Version
Author Bathe U, Schmidt J, Frolov A, Soboleva A, Frank O, Dawid C, Tissier A.
Maintainer
Language english
MetadataPublished 2024-01-18T15:58:23.000000Z
Related Molecule
  • (4aS,9S,10aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol
    • Field Value
    Measurement Technique rotating frame Overhauser effect spectroscopy
    Measurement Variables
    NMR solvent : MeOD

    acquisition nucleus : ['1H', '1H']

    NMR spectrum by dimensionality : 2

    NMR probe : Z168379_0001 (CP2.1 TCI 500S2 H-C/N-D-05 Z XT)

    Temperature : 299.9999 K

    magnetic field strength : 11.746350827011339 Tesla

    number of scans : 16 scans

    nuclear magnetic resonance pulse sequence : roesyphpr.2

    Spectral Width : [8.61840835194996, 8.59987414044039]

    number of data points : 11 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    ZINC000013302890 ZINC
    21632830 PubChem
    60067743 NMRShiftDB
    The data in this table is sourced from UniChem at EBI.