Dataset

Ibuprofen.cosy

Ibuprofen

Chemical Info

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

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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p9.s51.d192
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D192
Version
Author
Maintainer
Language	english
MetadataCreated	2024-04-22T16:32:30.740562
MetadataModified	2025-02-03T16:04:28.077820
MetadataPublished	2022-10-28 13:22:44

Field	Value
Measurement Technique	correlation spectroscopy
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : 1H , 1H NMR spectrum by dimensionality : 2 NMR probe : 5 mm TBI Z8292/32 , Temperature : [298, 300] K irradiation frequency : 499.87 MHz , 499.87 MHz magnetic field strength : 11.740244312275125 Tesla number of scans : [1, 16] scans nuclear magnetic resonance pulse sequence : cosygpqf , mlevtp Spectral Width : 7.71802475488261 , 7.71802475488261 number of data points : 7 points relaxation time measurement : 1.970917 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.