Dataset

Luc_Ibuprofen_CMCse.proton

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.d3460
License URL https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source https://nmrxiv.org/D3460
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 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : DMSO

    acquisition nucleus : 1H

    NMR spectrum by dimensionality : 1

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

    Temperature : 303.1464 K

    magnetic field strength : 9.392524262152051 Tesla

    number of scans : 16 scans

    nuclear magnetic resonance pulse sequence : zg30

    Spectral Width : 20.0043709850668

    number of data points : 68 points

    relaxation time measurement : 2 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
    390303 bindingdb
    390304 bindingdb
    390305 bindingdb
    390306 bindingdb
    413631 bindingdb
    413632 bindingdb
    50026599 bindingdb
    50050633 bindingdb
    50053932 bindingdb
    50056082 bindingdb
    50056090 bindingdb
    50080343 bindingdb
    50080354 bindingdb
    50080365 bindingdb
    50094583 bindingdb
    50094600 bindingdb
    50094601 bindingdb
    50108595 bindingdb
    50108660 bindingdb
    50114666 bindingdb
    50129550 bindingdb
    50161885 bindingdb
    50236398 bindingdb
    50236405 bindingdb
    50310630 bindingdb
    50310641 bindingdb
    50339543 bindingdb
    50375358 bindingdb
    50376036 bindingdb
    50377924 bindingdb
    50386643 bindingdb
    50386644 bindingdb
    50436478 bindingdb
    50436484 bindingdb
    50443689 bindingdb
    50443708 bindingdb
    50447624 bindingdb
    50447630 bindingdb
    50454263 bindingdb
    50454269 bindingdb
    50459722 bindingdb
    50459725 bindingdb
    50550215 bindingdb
    50550222 bindingdb
    50552145 bindingdb
    50552146 bindingdb
    50552148 bindingdb
    50557104 bindingdb
    50557112 bindingdb
    50567903 bindingdb
    50567910 bindingdb
    50585776 bindingdb
    50585783 bindingdb
    50586733 bindingdb
    50586741 bindingdb
    50638459 bindingdb
    50646850 bindingdb
    50646855 bindingdb
    50656476 bindingdb
    50656485 bindingdb
    50664700 bindingdb
    50664701 bindingdb
    50720233 bindingdb
    50720239 bindingdb
    50726030 bindingdb
    50739117 bindingdb
    50753306 bindingdb
    50757599 bindingdb
    50773881 bindingdb
    50773891 bindingdb
    50781938 bindingdb
    50781939 bindingdb
    50781940 bindingdb
    50781955 bindingdb
    50781961 bindingdb
    50781962 bindingdb
    50781983 bindingdb
    50782021 bindingdb
    50825611 bindingdb
    50825616 bindingdb
    50834316 bindingdb
    50848909 bindingdb
    50848920 bindingdb
    50848921 bindingdb
    50864299 bindingdb
    50870656 bindingdb
    50870661 bindingdb
    50872068 bindingdb
    50872110 bindingdb
    50872356 bindingdb
    50872360 bindingdb
    50872366 bindingdb
    50872372 bindingdb
    50874434 bindingdb
    50874461 bindingdb
    50904359 bindingdb
    50904368 bindingdb
    50905785 bindingdb
    50905791 bindingdb
    50921870 bindingdb
    50921879 bindingdb
    50937506 bindingdb
    50937509 bindingdb
    50937510 bindingdb
    50969250 bindingdb
    50969302 bindingdb
    50973506 bindingdb
    50984393 bindingdb
    51026207 bindingdb
    51026211 bindingdb
    51026336 bindingdb
    51026851 bindingdb
    51026862 bindingdb
    51039277 bindingdb
    51039292 bindingdb
    51113287 bindingdb
    51113296 bindingdb
    51118173 bindingdb
    51118177 bindingdb
    51128573 bindingdb
    51128591 bindingdb
    51142664 bindingdb
    51142672 bindingdb
    51160358 bindingdb
    51186816 bindingdb
    51193931 bindingdb
    51193956 bindingdb
    51215713 bindingdb
    51215734 bindingdb
    51215742 bindingdb
    51247034 bindingdb
    51247037 bindingdb
    51282526 bindingdb
    51282528 bindingdb
    51296634 bindingdb
    51296637 bindingdb
    51341580 bindingdb
    51352908 bindingdb
    51352910 bindingdb
    51379146 bindingdb
    51379161 bindingdb
    51379164 bindingdb
    51379167 bindingdb
    51391579 bindingdb
    51391592 bindingdb
    51445922 bindingdb
    51494099 bindingdb
    51494112 bindingdb
    51507867 bindingdb
    51518336 bindingdb
    51565598 bindingdb
    51565599 bindingdb
    Molport-001-791-802 molport
    1407 drugcentral
    The data in this table is sourced from UniChem at EBI.