Dataset

Ibuprofen.hmbc

This dataset contains NMR spectra obtained for the sample -Ibuprofen isFt: false name: Ibuprofen/12 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 48,1 aqMod: 3,2 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.5.b.91 pl 7 DSPFVS: 12,0 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.00017160000000000013 isComplex: true probeName: 5 mm Multinuclear inverse Z-grad Z8202/0061, experiment: cosy groupDelay: -1,-1 temperature: 303,300 spectrumSize: 2048,1024 baseFrequency: 400.13,400.13 digitalFilter: 70.5 fieldStrength: 9.397691313082694 numberOfScans: 16,16 pulseSequence: cosygpqf,mlevtp spectralWidth: 7.28198607681189,7.28198607681189 numberOfPoints: 4 relaxationTime: 1.841485 acquisitionTime: 0.0005148000000000004 frequencyOffset: 1623.8479510093384,1623.8479510093384 originFrequency: 400.131623847951,400.131623847951 pulseStrength90: 30864.1975308642 experimentNumber: 12 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 4,4 isFt: false name: Ibuprofen/13 phc0: 157.6902,0 phc1: 20.25253,0 type: NMR FID DECIM: 48,1 aqMod: 3,2 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.5.b.91 pl 7 DSPFVS: 12,0 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.0001716000000000001 isComplex: true probeName: 5 mm Multinuclear inverse Z-grad Z8202/0061,09 experiment: hsqc groupDelay: -1,-1 temperature: 303,300 spectrumSize: 1024,1024 baseFrequency: 400.13,100.612769 digitalFilter: 70.5 fieldStrength: 9.397691313082694 numberOfScans: 64,16 pulseSequence: hsqcedetgp,hxco spectralWidth: 7.28198607681189,165.639251554533 numberOfPoints: 2 relaxationTime: 1.420742 acquisitionTime: 0.0001716000000000001 frequencyOffset: 1623.8479510093384,7503.732756006798 originFrequency: 400.131623847951,100.620272732756 pulseStrength90: 30864.1975308642 experimentNumber: 13 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,512 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 isFt: false name: Ibuprofen/14 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 48,1 aqMod: 3,2 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.5.b.91 pl 7 DSPFVS: 12,0 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.00017160000000000013 isComplex: true probeName: 5 mm Multinuclear inverse Z-grad Z8202/0061,09 experiment: hmbc groupDelay: -1,-1 temperature: 303,300 spectrumSize: 2048,1024 baseFrequency: 400.13,100.612769 digitalFilter: 70.5 fieldStrength: 9.397691313082694 numberOfScans: 64,16 pulseSequence: hmbcgpndqf, spectralWidth: 7.28198607681189,221.832681201688 numberOfPoints: 4 relaxationTime: 1.18297 acquisitionTime: 0.0005148000000000004 frequencyOffset: 1623.8479510093384,10044.782492997228 originFrequency: 400.131623847951,100.622813782493 pulseStrength90: 30864.1975308642 experimentNumber: 14 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,256 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 3,3

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.p73.s603.d3213
License URL https://creativecommons.org/licenses/by-sa/4.0/legalcode
Source https://nmrxiv.org/D3213
Version
Author
Maintainer
Language english
MetadataPublished 2024-06-24 15:27:59
Related Molecule
  • 2-[4-(2-methylpropyl)phenyl]propanoic acid
    • Field Value
    Measurement Technique heteronuclear multiple bond coherence
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : 1H , 13C

    NMR spectrum by dimensionality : 2

    NMR probe : 5 mm Multinuclear inverse Z-grad Z8202/0061 , 09

    Temperature : [303, 300] K

    irradiation frequency : 400.13 MHz , 100.612769 MHz

    magnetic field strength : 9.397691313082694 Tesla

    number of scans : [64, 16] scans

    nuclear magnetic resonance pulse sequence : hmbcgpndqf , None

    Spectral Width : 7.28198607681189 , 221.832681201688

    number of data points : 4 points

    relaxation time measurement : 1.18297 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.