Dataset

Ibuprofen[3]

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.d188
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D188
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 distortionless enhancement with polarization transfer
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : ['13C']

    NMR spectrum by dimensionality : 1

    NMR probe : 5 mm QNP 1H/15N/13C/31P Z3329/28

    Temperature : 298 K

    magnetic field strength : 11.737738714060114 Tesla

    number of scans : 256 scans

    nuclear magnetic resonance pulse sequence : dept135

    Spectral Width : 243.273922225697

    number of data points : 65536 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    3672 PubChem
    14822381 PubChem: Thomson Pharma
    Ibuprofen(Advil) Selleck
    PA449957 PharmGKB
    15687-27-1 ACToR
    139466-08-3 ACToR
    LSM-1354 LINCS
    ibuprofen Atlas
    IBUPROFEN L-LYSINE clinicaltrials
    IBUPROFEN ARGININE clinicaltrials
    IBUPROFEN ARGINATE clinicaltrials
    SPEDIFEN clinicaltrials
    PD002295 ProbesDrugs
    539665 eMolecules
    ibuprofen DailyMed
    111728 Brenda
    37328 Brenda
    1645 Brenda
    HMDB0001925 Human Metabolome Database
    CB4336930 ChemicalBook
    20200142 NMRShiftDB
    MCULE-9475454445 Mcule
    SCHEMBL3001 SureChEMBL
    CHEMBL521 ChEMBL
    SAM002264619 NIH Clinical Collection
    5855 ChEBI
    2713 Guide to Pharmacology
    C01588 KEGG Ligand
    125299288 PubChem: Drugs of the Future
    DB01050 DrugBank
    IBUPROFEN DailyMed
    50009859 BindingDB
    IBUPROHM rxnorm
    CALDOLOR rxnorm
    IBUPROFEN LYSINE rxnorm
    MOTRIN rxnorm
    ADVIL rxnorm
    CAP-PROFEN clinicaltrials
    CALDOLOR clinicaltrials
    BURANA clinicaltrials
    MOTRIN clinicaltrials
    SAREN clinicaltrials
    ADVIL clinicaltrials
    RUFEN clinicaltrials
    PEDEA clinicaltrials
    MIDOL clinicaltrials
    IBUPRIN clinicaltrials
    IBUPROFEN clinicaltrials
    IBUPROFEN LYSINATE clinicaltrials
    M01AE01 clinicaltrials
    NUPRIN clinicaltrials
    SOLUFENUM clinicaltrials
    PROFEN clinicaltrials
    DOLORMIN clinicaltrials
    ARFEN clinicaltrials
    NEOPROFEN clinicaltrials
    HY-78131 MedChemExpress
    IBUPROFEN LYSINE clinicaltrials
    IBUPROFEN SODIUM clinicaltrials
    IBUPROHM clinicaltrials
    TAB-PROFEN clinicaltrials
    IBU-TAB clinicaltrials
    WK2XYI10QM FDA SRS
    DTXSID5020732 EPA CompTox Dashboard
    1407 DrugCentral
    J3.134H Nikkaji
    IBPRAC CCDC
    IBUPROFEN rxnorm
    29348 Brenda
    CB3699656 ChemicalBook
    CB92675917 ChemicalBook
    The data in this table is sourced from UniChem at EBI.