Dataset

Jena_2216-51-5_light[5]

Jena_2216-51-5_light

Chemical Information

molecular Image
InChI InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1
SMILES CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O
InChI Key NOOLISFMXDJSKH-KXUCPTDWSA-N
Molecular Formula C10H20O
Exact Mass 156.260 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p13.s80.d471
License URL
Source https://nmrxiv.org/D471
Version
Author Nils Schloerer
Maintainer
Language english
MetadataPublished 2022-11-10T11:47:23.000000Z
Related Molecule
  • (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-ol
    • Field Value
    Measurement Technique correlation spectroscopy
    Measurement Variables
    NMR solvent : DMSO

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

    NMR spectrum by dimensionality : 2

    NMR probe : 5 mm BBO BB-1H/D Z-GRD Z8478/0071

    Temperature : 298 K

    magnetic field strength : 14.096654402599738 Tesla

    number of scans : 2 scans

    nuclear magnetic resonance pulse sequence : cosygpqf

    Spectral Width : [5.70064141487484, 5.70064160192714]

    number of data points : 34 points

    relaxation time measurement : 1.5 seconds

    Data-Source Molecule ID Data-Source
    levomenthol DailyMed
    DTXSID1020805 EPA CompTox Dashboard
    CB7390694 ChemicalBook
    15409 Rhea
    HMDB0003352 Human Metabolome Database
    MTBLC15409 Metabolights
    PA164776605 PharmGKB
    20182362 NMRShiftDB
    MCULE-9383663409 Mcule
    SCHEMBL4613 SureChEMBL
    MCULE-8181548788 Mcule
    16666 PubChem
    PD001064 ProbesDrugs
    222803 Brenda
    15819 Brenda
    15219325 PubChem: Thomson Pharma
    BZ1R15MTK7 FDA SRS
    15146951 PubChem: Thomson Pharma
    10439 Brenda
    484003 eMolecules
    50318482 BindingDB
    LEVOMENTHOL rxnorm
    NPO-11 clinicaltrials
    LEVOMENTHOL clinicaltrials
    L-MENTHOL clinicaltrials
    MENTHOL clinicaltrials
    YS08XHA860 FDA SRS
    DTXSID1022180 EPA CompTox Dashboard
    LMPR0102090001 LipidMaps
    934 DrugCentral
    ZINC000001482164 ZINC
    J9.251G Nikkaji
    XUQ PDBe
    48347 Brenda
    BAVLOZ CCDC
    LEVOMENTHOL DailyMed
    DB00825 DrugBank
    C00400 KEGG Ligand
    CHEMBL470670 ChEMBL
    15409 ChEBI
    2430 Guide to Pharmacology
    The data in this table is sourced from UniChem at EBI.