Dataset

Jena_2216-51-5_light[1]

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.d470
License URL
Source https://nmrxiv.org/D470
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 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : DMSO

    acquisition nucleus : ['1H']

    NMR spectrum by dimensionality : 1

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

    Temperature : 298 K

    magnetic field strength : 14.096654402599738 Tesla

    number of scans : 17 scans

    nuclear magnetic resonance pulse sequence : zg30

    Spectral Width : 5.67991156020041

    number of data points : 41 points

    relaxation time measurement : 0.1 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
    DB14123 drugbank
    PD001064 probes_and_drugs
    BAVLOZ CCDC
    10439 brenda
    15819 brenda
    182805 brenda
    222803 brenda
    48347 brenda
    YS08XHA860 fdasrs
    HMDB0003352 hmdb
    Molport-001-793-392 molport
    934 drugcentral
    50318482 bindingdb
    The data in this table is sourced from UniChem at EBI.