Dataset

Dronabinol.apt

Chemical Information

molecular Image
InChI InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m0/s1
SMILES CCCCCC1=CC2=C(C(O)=C1)[C@H]1C=C(C)CC[C@@H]1C(C)(C)O2
InChI Key CYQFCXCEBYINGO-IRXDYDNUSA-N
Molecular Formula C21H30O2
Exact Mass 314.500 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p42.s239.d1378
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1378
Version
Author Peter Spiteller
Maintainer
Language english
MetadataPublished 2023-12-24 21:57:47
Related Molecule
  • (6aS,10aS)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
    • Field Value
    Measurement Technique a
    Measurement Variables
    NMR solvent : DMSO

    acquisition nucleus : ['13C']

    NMR spectrum by dimensionality : 1

    NMR probe : 5 mm TBI 1H/13C-BB-D Z-GRD LTB Z5623/001

    Temperature : 298 K

    magnetic field strength : 14.092002289585412 Tesla

    number of scans : 4096 scans

    nuclear magnetic resonance pulse sequence : aptsp.ber

    Spectral Width : 200.792576605814

    number of data points : 5 points

    relaxation time measurement : 1 seconds

    Data-Source Molecule ID Data-Source
    J1.187.712E Nikkaji
    117409 Brenda
    15963827 PubChem: Thomson Pharma
    134740 PubChem
    SCHEMBL11375978 SureChEMBL
    17766-02-8 ACToR
    PD150922 ProbesDrugs
    The data in this table is sourced from UniChem at EBI.