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General   RUB/Chloroform-D1 (CDCl3)   sdbs/Chloroform-D1 (CDCl3)  
Spectral Data   Additional Data   Download  
Molecule
20200142
Chemical name(s)(RS)-2-(4-Isobutylphenyl)propionic acid; (RS)-2-[4-(2-Methylpropyl)phenyl]propane acid; Ibuprofen; isobutylphenylpropionic acid
Chemical formulaC13H18O2
Molecular weight206.281
Number of double bond equivalents (DBEs)5.0
Number of all rings, size of smallest set of smallest rings1, 1
Canonical name(s)
CAS-Number 15687-27-1
Additional information ChEBI;
Links from Unichem: ChEMBL;DrugBank;Guide to Pharmacology;PubChem ('Drugs of the Future' subset);KEGG (Kyoto Encyclopedia of Genes and Genomes) Ligand;ChEBI (Chemical Entities of Biological Interest).;NIH Clinica... (truncated)
Molecule keywords
DOI10.18716/nmrshiftdb2/20200142
13C Spectrum
20250944 Rating: 10
Type13C
Prediction conditions
ProgramCSEARCH
Literature
Additional commentsPrediction via CSEARCH
Additional information CSEARCH
Spectrum categories



Spectral Data   Additional Data   Download  
Type: 13C Unreported Double click to get resizeable window!
Atom
No. ⇓
Mult.(coupling const.)
Meas.
Shift
expt-0
sdbs
CSEARCH-Prediction 1
expt-2
RUB
3 D 30.1 30.2530.330.17
4 T 44.7 45.1145.145.12
5 S 140.0 140.93137.8140.85
6 S 139.0 137.02140.8137.02
7 D 44.8 45.0845.045.01
8 Q 22.6 22.422.4
9 Q 22.6 22.4722.4
10 D 129.4 129.47127.2129.37
11 D 129.4 129.47127.2
12 D 127.3 127.3129.3127.38
13 D 127.3 127.3129.3
14 Q 19.0 18.1518.018.13
15 S 180.9 181.35181.3180.85

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