Dataset

(-)-alpha-Pinene 60/400/600/900 MHz in CDCl3 NMR data[AlphaPinene_100000ug700uL_CDCl3_1HNMR_400MHz_JDX.jdx]

NMR data for (-)-alpha-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,13C 2D: HSQC and HMBC acquired 600 MHz, as well as 1D: 1H 2D: COSY acquired 900 MHz in CDCl3 (2019-10-07)

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

Chemical Information

molecular Image
InChI InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3
SMILES CC1=CCC2CC1C2(C)C
InChI Key GRWFGVWFFZKLTI-UHFFFAOYSA-N
Molecular Formula C10H16
Exact Mass 136.230 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s221.d1239
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1239
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
  • 2,6,6-trimethylbicyclo[3.1.1]hept-2-ene
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : CHLOROFORM-D

    acquisition nucleus : ['1H']

    NMR spectrum by dimensionality : 1

    NMR probe :

    Temperature : K

    magnetic field strength : Tesla

    number of scans : scans

    nuclear magnetic resonance pulse sequence : single_pulse_dec

    Spectral Width :

    number of data points : 104858 points

    relaxation time measurement : seconds

    Data-Source Molecule ID Data-Source
    DB15573 drugbank
    CHEMBL442565 chembl
    13301 surechembl
    6654 pubchem
    CHEBI:36740 rhea
    PD057834 probes_and_drugs
    VOBFIB CCDC
    101317 brenda
    184614 brenda
    3861 brenda
    7315 brenda
    HMDB0302508 hmdb
    Molport-003-926-536 molport
    The data in this table is sourced from UniChem at EBI.