Dataset

Jena_2216-51-5_light[4]

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.d473
License URL
Source https://nmrxiv.org/D473
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 heteronuclear single quantum coherence
    Measurement Variables
    NMR solvent : DMSO

    acquisition nucleus : ['1H', '13C']

    NMR spectrum by dimensionality : 2

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

    Temperature : 298.1 K

    magnetic field strength : 14.096654402599738 Tesla

    number of scans : 4 scans

    nuclear magnetic resonance pulse sequence : hsqcedetgp

    Spectral Width : [5.70064141487484, 90]

    number of data points : 26 points

    relaxation time measurement : 1.8 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
    1189561 bindingdb
    50487934 bindingdb
    50894070 bindingdb
    50894108 bindingdb
    51036957 bindingdb
    51036958 bindingdb
    51036993 bindingdb
    51036994 bindingdb
    51036995 bindingdb
    51081994 bindingdb
    51525205 bindingdb
    Molport-001-793-392 molport
    934 drugcentral
    The data in this table is sourced from UniChem at EBI.