1 H− 15 N HMBC NMR as a tool for rapid identification of isomeric azaindoles: The case of 5F‐MDMB‐P7AICA
| Autor: | Mojca Janežič, Mateja Mihelač, Miha Virant, Marko Krivec, Damijana Urankar, Bruno Aleksander Martek, Sonja Klemenc, Bojana Koštrun, Martin Gazvoda, Tomaž Gostič, Brigita Nemec, Janez Košmrlj |
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| Rok vydání: | 2019 |
| Předmět: |
Chemistry
010401 analytical chemistry Pharmaceutical Science Mass spectrometry 01 natural sciences 0104 chemical sciences Analytical Chemistry NMR spectra database 03 medical and health sciences symbols.namesake 0302 clinical medicine Fourier transform Computational chemistry Synthetic cannabinoids Structural isomer Melting point medicine Proton NMR symbols Environmental Chemistry 030216 legal & forensic medicine Two-dimensional nuclear magnetic resonance spectroscopy Spectroscopy medicine.drug |
| Zdroj: | Drug Testing and Analysis. 11:617-625 |
| ISSN: | 1942-7611 1942-7603 |
| DOI: | 10.1002/dta.2573 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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