Dataset

(-)-beta-Pinene 60/400/900 MHz in CDCl3 NMR data.hmbc

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 2023-12-21 14:26:13
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
    MTBLC50025 Metabolights
    50025 ChEBI
    SCHEMBL13300 SureChEMBL
    14896 PubChem
    60018986 NMRShiftDB
    PD076341 ProbesDrugs
    127-91-3 ACToR
    12002-07-2 ACToR
    211108-08-6 ACToR
    18172-67-3 ACToR
    3716369 eMolecules
    DB15574 DrugBank
    J2.017F Nikkaji
    DTXSID7027049 EPA CompTox Dashboard
    50025 Rhea
    CHEMBL501351 ChEMBL
    C09882 KEGG Ligand
    The data in this table is sourced from UniChem at EBI.