Dataset

Limonene.hsqc

Chemical Information

molecular Image
InChI InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m0/s1
SMILES C=C(C)[C@H]1CC=C(C)CC1
InChI Key XMGQYMWWDOXHJM-JTQLQIEISA-N
Molecular Formula C10H16
Exact Mass 136.230 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p42.s255.d1478
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1478
Version
Author Peter Spiteller
Maintainer
Language english
MetadataPublished 2023-12-24 21:57:47
Related Molecule
  • (4R)-1-methyl-4-prop-1-en-2-ylcyclohexene
    • Field Value
    Measurement Technique heteronuclear single quantum coherence
    Measurement Variables
    NMR solvent : CDCl3

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

    NMR spectrum by dimensionality : 2

    NMR probe : 5 mm TBI 1H-BB-D Z-GRD Z5627/001

    Temperature : 298 K

    magnetic field strength : 9.3935106991479 Tesla

    number of scans : 2 scans

    nuclear magnetic resonance pulse sequence : hsqcetgp

    Spectral Width : [5.00859632408819, 149.964927387048]

    number of data points : 3 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    DB08921 drugbank
    CHEBI:15382 chebi
    LMPR0102090013 lipidmaps
    9IR rcsb_pdb
    CHEMBL449062 chembl
    22013 surechembl
    440917 pubchem
    GFD7C86Q1W fdasrs
    9IR pdbe
    PD013672 probes_and_drugs
    ZURRUC CCDC
    131543 brenda
    149159 brenda
    18691 brenda
    228726 brenda
    50377 brenda
    5882 brenda
    59549 brenda
    6927 brenda
    78699 brenda
    HMDB0003375 hmdb
    DTXSID1020778 comptox
    NCT01046929 clinicaltrials
    NCT03609853 clinicaltrials
    NCT04392622 clinicaltrials
    NCT04853082 clinicaltrials
    NCT05525260 clinicaltrials
    NCT06378957 clinicaltrials
    Molport-002-507-206 molport
    The data in this table is sourced from UniChem at EBI.