Dataset

Ibuprofen[5]

Ibuprofen

Chemical Information

molecular Image
InChI InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
SMILES CC(C)CC1=CC=C(C(C)C(=O)O)C=C1
InChI Key HEFNNWSXXWATRW-UHFFFAOYSA-N
Molecular Formula C13H18O2
Exact Mass 206.280 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p9.s51.d192
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D192
Version
Author
Maintainer
Language english
MetadataPublished 2022-10-28T13:22:44.000000Z
Related Molecule
  • 2-[4-(2-methylpropyl)phenyl]propanoic acid
    • Field Value
    Measurement Technique correlation spectroscopy
    Measurement Variables
    NMR solvent : CDCl3

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

    NMR spectrum by dimensionality : 2

    NMR probe : ['5 mm TBI Z8292/32', '']

    Temperature : [298, 300] K

    magnetic field strength : 11.740244312275125 Tesla

    number of scans : [1, 16] scans

    nuclear magnetic resonance pulse sequence : ['cosygpqf', 'mlevtp']

    Spectral Width : [7.71802475488261, 7.71802475488261]

    number of data points : 7 points

    relaxation time measurement : 1.970917 seconds

    Data-Source Molecule ID Data-Source
    DB01050 drugbank
    CHEBI:5855 chebi
    CHEMBL521 chembl
    3001 surechembl
    3672 pubchem
    WK2XYI10QM fdasrs
    2713 gtopdb
    PD002295 probes_and_drugs
    IBPRAC CCDC
    111728 brenda
    1645 brenda
    29348 brenda
    37328 brenda
    HMDB0001925 hmdb
    80003571 nmrshiftdb2
    Molport-001-791-802 molport
    1407 drugcentral
    50009859 bindingdb
    The data in this table is sourced from UniChem at EBI.