Dataset

Ibuprofen.hsqc

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 Info

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.d3212
License URL https://creativecommons.org/licenses/by-sa/4.0/legalcode
Source https://nmrxiv.org/D3212
Version
Author
Maintainer
Language english
MetadataCreated 2025-02-03T16:50:50.392773
MetadataModified 2025-02-03T16:50:50.392779
MetadataPublished 2024-06-24 15:27:59
Related Molecule
Field Value
Measurement Technique heteronuclear single quantum 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 : hsqcedetgp , hxco

Spectral Width : 7.28198607681189 , 165.639251554533

number of data points : 2 points

relaxation time measurement : 1.420742 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.