Dataset

Jena_2216-51-5_light[8]

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.d475
License URL
Source https://nmrxiv.org/D475
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 jmod
    Measurement Variables
    NMR solvent : DMSO

    acquisition nucleus : ['13C']

    NMR spectrum by dimensionality : 1

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

    Temperature : 298 K

    magnetic field strength : 14.09365155611028 Tesla

    number of scans : 64 scans

    nuclear magnetic resonance pulse sequence : jmod

    Spectral Width : 90.02369570303

    number of data points : 42 points

    relaxation time measurement : 3 seconds

    Data-Source Molecule ID Data-Source
    DB00825 drugbank
    CHEBI:15409 chebi
    LMPR0102090001 lipidmaps
    XUQ rcsb_pdb
    CHEMBL470670 chembl
    4613 surechembl
    16666 pubchem
    BZ1R15MTK7 fdasrs
    XUQ pdbe
    DB14123 drugbank
    PD001064 probes_and_drugs
    BAVLOZ CCDC
    10439 brenda
    15819 brenda
    182805 brenda
    222803 brenda
    48347 brenda
    YS08XHA860 fdasrs
    HMDB0003352 hmdb
    DTXSID1020805 comptox
    DTXSID1022180 comptox
    NCT00740324 clinicaltrials
    NCT00742599 clinicaltrials
    NCT00745459 clinicaltrials
    NCT03263910 clinicaltrials
    NCT04593836 clinicaltrials
    NCT05888597 clinicaltrials
    Molport-001-793-392 molport
    934 drugcentral
    50318482 bindingdb
    The data in this table is sourced from UniChem at EBI.