Dataset

VS-20220502-Diterpen 1.hsqc

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.d1763
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1763
Version
Author Bathe U, Schmidt J, Frolov A, Soboleva A, Frank O, Dawid C, Tissier A.
Maintainer
Language english
MetadataPublished 2024-01-18 15:58:23
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 heteronuclear single quantum coherence
    Measurement Variables
    NMR solvent : MeOD

    acquisition nucleus : 1H , 13C

    NMR spectrum by dimensionality : 2

    NMR probe : Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT)

    Temperature : 300.1514 K

    irradiation frequency : 600.36 MHz , 150.960642072 MHz

    magnetic field strength : 14.100412257822022 Tesla

    number of scans : 24 scans

    nuclear magnetic resonance pulse sequence : hsqcedetgpsp.3

    Spectral Width : 11.8975459967145 , 210.020279633083

    number of data points : 13 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.