Structure elucidation of the designer drug N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-1-(5-fluoropentyl)-3-(4-fluorophenyl)-pyrazole-5-carboxamide and the relevance of predicted 13C NMR shifts – a case study

Drug Testing and Analysis

Volumn 8, Issue 7, 2016, Pages 668-675

  Girreser, Ulrich ^a   Rösner, Peter ^b   Vasilev, Andrej ^c  

^a UNIVERSITY OF KIEL   (Germany)

^b Digilab Software GmbH   (Germany)

^c Republican Drug Dispensary of Health Care Ministry of Chuvash Republic   (Russian Federation)

Author keywords

13C NMR; cannabimimetics; designer drugs; NMR spectroscopy; structure elucidation

Indexed keywords

ATOMS; CARBON; CHEMICAL SHIFT; COUPLINGS; FORECASTING; MASS SPECTROMETRY; MUSCULOSKELETAL SYSTEM; PLANTS (BOTANY);

13C NUCLEAR MAGNETIC RESONANCE; CANNABIMIMETIC; CARBON ATOMS; CARBOXAMIDES; DESIGNER DRUGS; IMIDAZOL; PYRAZOLE RING; PYRAZOLES; RING CARBONS; STRUCTURE ELUCIDATION;

NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY;

3 (1 NAPHTHOYL) 1 PENTYLINDOLE; AKB 48; AMIDE; CANNABINOID 1 RECEPTOR; CANNABINOID 2 RECEPTOR; CARBON; CP 47 497 C8; IMIDAZOLE; N(1 AMINO 3,3 DIMETHYL 1 OXOBUTAN 2 YL) 1 (5 FLUOROPENTYL) 3 (4 FLUOROPHENYL) PYRAZOLE 5 CARBOXAMIDE; NITROGEN; PROTON; PYRAZOLE; RIMONABANT; UNCLASSIFIED DRUG;

ARTICLE; CARBON NUCLEAR MAGNETIC RESONANCE; COMPUTER PROGRAM; CONTROLLED STUDY; CSEARCH PROGRAM; DRUG STRUCTURE; HETERONUCLEAR MULTIPLE BOND CORRELATION; HETERONUCLEAR SINGLE QUANTUM COHERENCE; IONIZATION; MASS SPECTROMETRY; NMRDB PROGRAM; NMRSHIFTDB2 PROGRAM; PRIORITY JOURNAL; PROTON NUCLEAR MAGNETIC RESONANCE;

EID: 84979256764     PISSN: 19427603     EISSN: 19427611     Source Type: Journal    
DOI: 10.1002/dta.1820     Document Type: Article

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