Dataset

(-)-beta-Pinene 60/400/900 MHz in CDCl3 NMR data[BetaPinene_6782ug200uL_CDCl3_HMBC_400MHz_JDX.jdx]

NMR data for (-)-beta-pinene contains: 1H NMR acquired at 60 MHz, as well as 1D: 1H,13C 2D: COSY, HSQC and HMBC acquired 400 MHz, as well as 1D: 1H 2D: COSY acquired 900 MHz (Bruker AVANCE NMR, 5mm TCI cryogenic probe) in CDCl3 (2019-10-07)

https://doi.org/10.7910/DVN/SVZXAF, Harvard Dataverse, V2

Chemical Information

molecular Image
InChI InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3
SMILES C=C1CCC2CC1C2(C)C
InChI Key WTARULDDTDQWMU-UHFFFAOYSA-N
Molecular Formula C10H16
Exact Mass 136.230 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s195.d916
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D916
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataPublished 2023-12-21T14:26:13.000000Z
Related Molecule
  • 6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane
    • Field Value
    Measurement Technique heteronuclear multiple bond coherence
    Measurement Variables
    NMR solvent : CHLOROFORM-D

    acquisition nucleus : ['13C', '1H']

    NMR spectrum by dimensionality : 2

    NMR probe :

    Temperature : K

    magnetic field strength : Tesla

    number of scans : scans

    nuclear magnetic resonance pulse sequence : ghmbcad_auto.jxp

    Spectral Width :

    number of data points : points

    relaxation time measurement : seconds

    Data-Source Molecule ID Data-Source
    DB15574 drugbank
    CHEMBL501351 chembl
    13300 surechembl
    14896 pubchem
    CHEBI:50025 rhea
    13237 gtopdb
    PD076341 probes_and_drugs
    Molport-004-956-468 molport
    The data in this table is sourced from UniChem at EBI.