1 H-15 N HMBC NMR as a tool for rapid identification of isomeric azaindoles: The case of 5F-MDMB-P7AICA.

Abstract:

: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.

journal_name

Drug Test Anal

authors

Martek BA,Mihelač M,Gazvoda M,Virant M,Urankar D,Krivec M,Gostič T,Nemec B,Koštrun B,Janežič M,Klemenc S,Košmrlj J

doi

10.1002/dta.2573

subject

Has Abstract

pub_date

2019-04-01 00:00:00

pages

617-625

issue

4

eissn

1942-7603

issn

1942-7611

journal_volume

11

pub_type

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