Dataset

Limonene.apt

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.d1476
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1476
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 a
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : ['13C']

    NMR spectrum by dimensionality : 1

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

    Temperature : 298 K

    magnetic field strength : 9.391509674744551 Tesla

    number of scans : 512 scans

    nuclear magnetic resonance pulse sequence : aptsp.ber

    Spectral Width : 180.120017696769

    number of data points : 16 points

    relaxation time measurement : 1 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
    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
    Molport-002-507-206 molport
    The data in this table is sourced from UniChem at EBI.