Premium
1 H− 15 N HMBC NMR as a tool for rapid identification of isomeric azaindoles: The case of 5F‐MDMB‐P7AICA
Author(s) -
Martek Bruno Aleksander,
Mihelač Mateja,
Gazvoda Martin,
Virant Miha,
Urankar Damijana,
Krivec Marko,
Gostič Tomaž,
Nemec Brigita,
Koštrun Bojana,
Janežič Mojca,
Klemenc Sonja,
Košmrlj Janez
Publication year - 2019
Publication title -
drug testing and analysis
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.065
H-Index - 54
eISSN - 1942-7611
pISSN - 1942-7603
DOI - 10.1002/dta.2573
Subject(s) - chemistry , mass spectrometry , proton nmr , nuclear magnetic resonance spectroscopy , raman spectroscopy , analytical chemistry (journal) , fourier transform , stereochemistry , computational chemistry , chromatography , physics , quantum mechanics , optics
The high frequency of the synthetic cannabinoid receptor agonists (SCRAs) emergence renders this group of new psychoactive compounds particularly demanding in terms of detection, identification, and responding. Without the available reference material, one of the specific problems is differentiation and structure elucidation of constitutional isomers. Herein, we report a simple and efficient flow chart diagram applicable for a rapid nuclear magnetic resonance (NMR) identification and differentiation between azaindoles, 4‐, 5‐, 6‐, and 7‐azaindole, which is a common structural motif of synthetic cannabinoids. The flow chart diagram is based on 1 H NMR and 1 H– 15 N NMR spectra, and to prove the concept, it has been tested on 5F‐MDMB‐P7AICA ( 1 ). Spectral and analytical data including standard 1D and 2D NMR spectra, gas chromatography−mass spectrometry (GC−MS), Fourier transform infrared−attenuated total reflectant (FTIR−ATR), Raman, melting point, and combustion analysis are provided for compound 1 .