Dataset

l-Linalool.hmbc

Chemical Information

molecular Image
InChI InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t10-/m0/s1
SMILES C=C[C@](C)(O)CCC=C(C)C
InChI Key CDOSHBSSFJOMGT-JTQLQIEISA-N
Molecular Formula C10H18O
Exact Mass 154.250 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p23.s176.d742
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D742
Version
Author Agneta Prasse, Prof. Dr. Hans-Ullrich Siehl, Prof. Dr. Klaus-Peter Zeller, Prof. Dr. Stefan Berger, Prof. Dr. Dieter Sicker
Maintainer
Language english
MetadataPublished 2023-12-21 13:04:19
Related Molecule
  • (3R)-3,7-dimethylocta-1,6-dien-3-ol
    • Field Value
    Measurement Technique heteronuclear multiple bond 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 : 4 scans

    nuclear magnetic resonance pulse sequence : hmbcetgpl2nd

    Spectral Width : [8.98092415503016, 180.120918220313]

    number of data points : 4 points

    relaxation time measurement : 1 seconds

    Data-Source Molecule ID Data-Source
    443158 PubChem
    PD001445 ProbesDrugs
    15958837 PubChem: Thomson Pharma
    3U21E3V8I2 FDA SRS
    221386 Brenda
    524826 eMolecules
    SCHEMBL891312 SureChEMBL
    CB0435060 ChemicalBook
    28 Rhea
    57985 Brenda
    MTBLC28 Metabolights
    DTXSID40872607 EPA CompTox Dashboard
    LINALOOL, (-)- rxnorm
    LMPR0102010013 LipidMaps
    ZURSUD CCDC
    60001972 NMRShiftDB
    ZINC000001529820 ZINC
    J9.271A Nikkaji
    28 ChEBI
    CHEMBL235672 ChEMBL
    C11388 KEGG Ligand
    The data in this table is sourced from UniChem at EBI.