Dataset

Ibuprofen.dept

Ibuprofen

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.p9.s51.d188
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D188
Version
Author
Maintainer
Language english
MetadataCreated 2024-04-22T15:30:01.146220
MetadataModified 2024-09-23T09:27:43.900829
MetadataPublished 2022-10-28 13:22:44
Field Value
Measurement Technique distortionless enhancement with polarization transfer
Measurement Variables
NMR solvent : CDCl3

acquisition nucleus : ['13C']

NMR spectrum by dimensionality : 1

NMR probe : 5 mm QNP 1H/15N/13C/31P Z3329/28

Temperature : 298 K

magnetic field strength : 11.737738714060114 Tesla

number of scans : 256 scans

nuclear magnetic resonance pulse sequence : dept135

Spectral Width : 243.273922225697

number of data points : 65536 points

relaxation time measurement : 2 seconds

Data-Source Molecule ID Data-Source
5855 ChEBI
SAM002264619 NIH Clinical Collection
C01588 KEGG Ligand
125299288 PubChem: Drugs of the Future
DB01050 DrugBank
2713 Guide to Pharmacology
CHEMBL521 ChEMBL
IBUPROFEN DailyMed
50009859 BindingDB
MOTRIN rxnorm
IBUPROFEN rxnorm
IBUPROHM rxnorm
CALDOLOR rxnorm
ADVIL rxnorm
SAREN clinicaltrials
ADVIL clinicaltrials
RUFEN clinicaltrials
PEDEA clinicaltrials
MIDOL clinicaltrials
SOLUFENUM clinicaltrials
PROFEN clinicaltrials
DOLORMIN clinicaltrials
ARFEN clinicaltrials
NEOPROFEN clinicaltrials
CALDOLOR clinicaltrials
CAP-PROFEN clinicaltrials
BURANA clinicaltrials
MOTRIN clinicaltrials
IBUPROFEN LYSINE clinicaltrials
IBUPROFEN SODIUM clinicaltrials
IBUPROHM clinicaltrials
TAB-PROFEN clinicaltrials
IBU-TAB clinicaltrials
IBUPRIN clinicaltrials
IBUPROFEN clinicaltrials
IBUPROFEN LYSINATE clinicaltrials
M01AE01 clinicaltrials
NUPRIN clinicaltrials
HY-78131 MedChemExpress
WK2XYI10QM FDA SRS
DTXSID5020732 EPA CompTox Dashboard
1407 DrugCentral
SCHEMBL3001 SureChEMBL
J3.134H Nikkaji
IBPRAC CCDC
IBUPROFEN LYSINE rxnorm
139466-08-3 ACToR
PD002295 ProbesDrugs
15687-27-1 ACToR
Ibuprofen(Advil) Selleck
PA449957 PharmGKB
SPEDIFEN clinicaltrials
LSM-1354 LINCS
IBUPROFEN ARGINATE clinicaltrials
IBUPROFEN ARGININE clinicaltrials
IBUPROFEN L-LYSINE clinicaltrials
ibuprofen Atlas
14822381 PubChem: Thomson Pharma
ibuprofen DailyMed
CB92675917 ChemicalBook
CB3699656 ChemicalBook
29348 Brenda
CB4336930 ChemicalBook
HMDB0001925 Human Metabolome Database
1645 Brenda
111728 Brenda
37328 Brenda
20200142 NMRShiftDB
MCULE-9475454445 Mcule
3672 PubChem
539665 eMolecules
The data in this table is sourced from UniChem at EBI.