Dataset

Luc_Ibuprofen_CMCse.c13

This dataset contains NMR spectra obtained for the sample -Luc_Ibuprofen_CMCse date: 2014-07-17T14:03:29.000Z isFt: false name: Luc_Ibuprofen_CMCse/1 phc0: -26.57524 phc1: 4 type: NMR FID DECIM: 2500 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 3.6.0 DSPFVS: 21 nucleus: 1H reverse: false solvent: DMSO dimension: 1 increment: 0.00006249999999999999 isComplex: true probeName: 5 mm PABBO BB-1H/D Z-GRD Z116098/0005 experiment: proton groupDelay: 76 temperature: 303.1464 spectrumSize: 65536 baseFrequency: 399.91 digitalFilter: 76 fieldStrength: 9.392524262152051 numberOfScans: 16 pulseSequence: zg30 spectralWidth: 20.0043709850668 numberOfPoints: 68 relaxationTime: 2 acquisitionTime: 0.004187499999999999 frequencyOffset: 2599.3999999514017 originFrequency: 399.9125994 pulseStrength90: 25960.539979231566 experimentNumber: 1 acquisitionScheme: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2014-07-17T14:03:29.000Z isFt: true name: Luc_Ibuprofen_CMCse/1 phc0: -26.57524 phc1: 4 type: NMR Spectrum DECIM: 2500 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.0 DSPFVS: 21 nucleus: 1H reverse: false solvent: DMSO dimension: 1 increment: 0.29857270126965374 isComplex: true probeName: 5 mm PABBO BB-1H/D Z-GRD Z116098/0005 experiment: proton groupDelay: 76 temperature: 303.1464 spectrumSize: 65536 baseFrequency: 399.91 fieldStrength: 9.392524262152051 numberOfScans: 16 pulseSequence: zg30 spectralWidth: 20.0043709850668 numberOfPoints: 68 relaxationTime: 2 acquisitionTime: 0.004187499999999999 frequencyOffset: 2599.3999999514017 originFrequency: 399.9125994 pulseStrength90: 25960.539979231566 experimentNumber: 1 acquisitionScheme: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2014-07-17T14:06:55.000Z isFt: false name: Luc_Ibuprofen_CMCse/2 phc0: -90.02569 phc1: 16.17087 type: NMR FID DECIM: 736 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 3.6.0 DSPFVS: 21 nucleus: 13C reverse: false solvent: DMSO dimension: 1 increment: 0.000018400000000000003 isComplex: true probeName: 5 mm PABBO BB-1H/D Z-GRD Z116098/0005 experiment: c13 groupDelay: 76 temperature: 303.186 spectrumSize: 65536 baseFrequency: 100.557449482 digitalFilter: 76 fieldStrength: 9.390523484335024 numberOfScans: 128 pulseSequence: zgpg30 spectralWidth: 270.200294208908 numberOfPoints: 35 relaxationTime: 2 acquisitionTime: 0.0006256000000000001 frequencyOffset: 12067.375996011266 originFrequency: 100.569516857996 pulseStrength90: 30120.48192771084 experimentNumber: 2 acquisitionScheme: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2014-07-17T14:06:55.000Z isFt: true name: Luc_Ibuprofen_CMCse/2 phc0: -90.02569 phc1: 16.17087 type: NMR Spectrum DECIM: 736 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.0 DSPFVS: 21 nucleus: 13C reverse: false solvent: DMSO dimension: 1 increment: 7.947067476732589 isComplex: true probeName: 5 mm PABBO BB-1H/D Z-GRD Z116098/0005 experiment: c13 groupDelay: 76 temperature: 303.186 spectrumSize: 65536 baseFrequency: 100.557449482 fieldStrength: 9.390523484335024 numberOfScans: 128 pulseSequence: zgpg30 spectralWidth: 270.200294208908 numberOfPoints: 35 relaxationTime: 2 acquisitionTime: 0.0006256000000000001 frequencyOffset: 12067.375996011266 originFrequency: 100.569516857996 pulseStrength90: 30120.48192771084 experimentNumber: 2 acquisitionScheme: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2014-07-17T14:13:40.000Z isFt: false name: Luc_Ibuprofen_CMCse/3 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 3848 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.0 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: DMSO dimension: 2 increment: 0.00009619999999999982 isComplex: true probeName: 5 mm PABBO BB-1H/D Z-GRD Z116098/0005 experiment: cosy groupDelay: 67.9868011474609 temperature: 303.1061 spectrumSize: 2048,2048 baseFrequency: 399.91,399.91 digitalFilter: 67.9868011474609 fieldStrength: 9.392524262152051 numberOfScans: 4 pulseSequence: cosygpmfppqf spectralWidth: 12.9966027704759,12.9966027704759 numberOfPoints: 18 relaxationTime: 1.5 acquisitionTime: 0.001635399999999997 frequencyOffset: 2599.414999963301,2599.414999963301 originFrequency: 399.912599415,399.912599415 pulseStrength90: 25960.539979231566 experimentNumber: 3 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,512 lpNumberOfCoefficients: 0,100 windowMultiplicationMode: 4,4 date: 2014-07-17T14:13:40.000Z isFt: true name: Luc_Ibuprofen_CMCse/3 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 3848 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.0 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: DMSO dimension: 2 increment: 0.7645060453221117 isComplex: false probeName: 5 mm PABBO BB-1H/D Z-GRD Z116098/0005 experiment: cosy groupDelay: 67.9868011474609 temperature: 303.1061 spectrumSize: 2048,2048 baseFrequency: 399.91,399.91 fieldStrength: 9.392524262152051 numberOfScans: 4 pulseSequence: cosygpmfppqf spectralWidth: 12.9966027704759,12.9966027704759 numberOfPoints: 18 relaxationTime: 1.5 acquisitionTime: 0.001635399999999997 frequencyOffset: 2599.414999963301,2599.414999963301 originFrequency: 399.912599415,399.912599415 pulseStrength90: 25960.539979231566 experimentNumber: 3 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,512 lpNumberOfCoefficients: 0,100 windowMultiplicationMode: 4,4 date: 2014-07-17T14:48:06.000Z isFt: false name: Luc_Ibuprofen_CMCse/4 phc0: 107.4637,0 phc1: 4,0 type: NMR FID DECIM: 3848 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.0 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: DMSO dimension: 2 increment: 0.00009619999999999982 isComplex: true probeName: 5 mm PABBO BB-1H/D Z-GRD Z116098/0005 experiment: hsqc groupDelay: 67.9868011474609 temperature: 303.1891 spectrumSize: 2048,2048 baseFrequency: 399.91,100.557449482 digitalFilter: 67.9868011474609 fieldStrength: 9.392524262152051 numberOfScans: 8 pulseSequence: hsqcedetgpsp.3 spectralWidth: 12.9966027704759,179.487546022245 numberOfPoints: 15 relaxationTime: 2 acquisitionTime: 0.0013467999999999974 frequencyOffset: 2599.414999963301,9647.880891009208 originFrequency: 399.912599415,100.567097362891 pulseStrength90: 25960.539979231566 experimentNumber: 4 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,800 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2014-07-17T14:48:06.000Z isFt: true name: Luc_Ibuprofen_CMCse/4 phc0: 107.4637,0 phc1: 4,0 type: NMR Spectrum DECIM: 3848 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.0 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: DMSO dimension: 2 increment: 0.9283287693197071 isComplex: false probeName: 5 mm PABBO BB-1H/D Z-GRD Z116098/0005 experiment: hsqc groupDelay: 67.9868011474609 temperature: 303.1891 spectrumSize: 2048,2048 baseFrequency: 399.91,100.557449482 fieldStrength: 9.392524262152051 numberOfScans: 8 pulseSequence: hsqcedetgpsp.3 spectralWidth: 12.9966027704759,179.487546022245 numberOfPoints: 15 relaxationTime: 2 acquisitionTime: 0.0013467999999999974 frequencyOffset: 2599.414999963301,9647.880891009208 originFrequency: 399.912599415,100.567097362891 pulseStrength90: 25960.539979231566 experimentNumber: 4 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,800 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2014-07-17T16:47:20.000Z isFt: false name: Luc_Ibuprofen_CMCse/5 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 3328 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.0 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: DMSO dimension: 2 increment: 0.00008320000000000018 isComplex: true probeName: 5 mm PABBO BB-1H/D Z-GRD Z116098/0005 experiment: hmbc groupDelay: 67.9842681884766 temperature: 303.1355 spectrumSize: 2048,2048 baseFrequency: 399.91,100.557449482 digitalFilter: 67.9842681884766 fieldStrength: 9.392524262152051 numberOfScans: 8 pulseSequence: hmbcetgpl3nd spectralWidth: 15.0273219533627,179.487546022245 numberOfPoints: 20 relaxationTime: 1.5 acquisitionTime: 0.0015808000000000033 frequencyOffset: 2599.414999963301,9647.880891009208 originFrequency: 399.912599415,100.567097362891 pulseStrength90: 25960.539979231566 experimentNumber: 5 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,1024 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 3,4 date: 2014-07-17T16:47:20.000Z isFt: true name: Luc_Ibuprofen_CMCse/5 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 3328 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.0 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: DMSO dimension: 2 increment: 0.7909116817559315 isComplex: false probeName: 5 mm PABBO BB-1H/D Z-GRD Z116098/0005 experiment: hmbc groupDelay: 67.9842681884766 temperature: 303.1355 spectrumSize: 2048,2048 baseFrequency: 399.91,100.557449482 fieldStrength: 9.392524262152051 numberOfScans: 8 pulseSequence: hmbcetgpl3nd spectralWidth: 15.0273219533627,179.487546022245 numberOfPoints: 20 relaxationTime: 1.5 acquisitionTime: 0.0015808000000000033 frequencyOffset: 2599.414999963301,9647.880891009208 originFrequency: 399.912599415,100.567097362891 pulseStrength90: 25960.539979231566 experimentNumber: 5 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,1024 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 3,4

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.p82.s704.d3461
License URL https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source https://nmrxiv.org/D3461
Version
Author Stefan Kuhn, Nils E. Schlörer
Maintainer
Language english
MetadataPublished 2024-02-26 11:23:12
Related Molecule
  • 2-[4-(2-methylpropyl)phenyl]propanoic acid
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : DMSO

    acquisition nucleus : 13C

    NMR spectrum by dimensionality : 1

    NMR probe : 5 mm PABBO BB-1H/D Z-GRD Z116098/0005

    Temperature : 303.186 K

    magnetic field strength : 9.390523484335024 Tesla

    number of scans : 128 scans

    nuclear magnetic resonance pulse sequence : zgpg30

    Spectral Width : 270.200294208908

    number of data points : 35 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.