Dataset

(-)-alpha-Pinene 60/400/600/900 MHz in CDCl3 NMR data.cosy

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.d1242
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1242
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataPublished 2023-12-21 14:26:13
Related Molecule
  • 2,6,6-trimethylbicyclo[3.1.1]hept-2-ene
    • Field Value
    Measurement Technique correlation spectroscopy
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : 1H , 1H

    NMR spectrum by dimensionality : 2

    NMR probe :

    Temperature : K

    magnetic field strength : Tesla

    number of scans : scans

    nuclear magnetic resonance pulse sequence : cosygpqf

    Spectral Width :

    number of data points : points

    relaxation time measurement : seconds

    Data-Source Molecule ID Data-Source
    C09880 KEGG Ligand
    CHEMBL442565 ChEMBL
    HMDB0302508 Human Metabolome Database
    VOBFIB CCDC
    J3.210G Nikkaji
    DB15573 DrugBank
    DTXSID4026501 EPA CompTox Dashboard
    MTBLC36740 Metabolights
    CB3350144 ChemicalBook
    CB8209087 ChemicalBook
    36740 Rhea
    7315 Brenda
    3861 Brenda
    101317 Brenda
    SCHEMBL13301 SureChEMBL
    2504 NMRShiftDB
    MCULE-3589656574 Mcule
    36740 ChEBI
    80-56-8 ACToR
    102640-64-2 ACToR
    appnn Recon
    7785-26-4 ACToR
    .ALPHA.-PINENE clinicaltrials
    6654 PubChem
    16495825 PubChem: Thomson Pharma
    67762-73-6 ACToR
    7785-70-8 ACToR
    2437-95-8 ACToR
    PD057834 ProbesDrugs
    ALPHA-PINENE clinicaltrials
    482035 eMolecules
    The data in this table is sourced from UniChem at EBI.