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1H−15N HMBC NMR as a tool for rapid identification of isomeric azaindoles: The case of 5F‐MDMB‐P7AICA
Drug Testing and Analysis ( IF 2.6 ) Pub Date : 2019-02-26 , DOI: 10.1002/dta.2573
Bruno Aleksander Martek 1 , Mateja Mihelač 1 , Martin Gazvoda 1 , Miha Virant 1 , Damijana Urankar 1 , Marko Krivec 1 , Tomaž Gostič 2 , Brigita Nemec 2 , Bojana Koštrun 2 , Mojca Janežič 2 , Sonja Klemenc 2 , Janez Košmrlj 1
Affiliation  

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 1H NMR and 1H–15N 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.

中文翻译:

1H-15N HMBC NMR作为快速识别异构氮杂吲哚的工具:5F-MDMB-P7AICA

合成大麻素受体激动剂(SCRA)的出现频率很高,使得这组新的精神活性化合物在检测,识别和反应方面特别苛刻。没有可用的参考材料,具体问题之一是结构异构体的区分和结构阐明。本文中,我们报告了一种简单而有效的流程图,适用于快速核磁共振(NMR)识别和区分氮杂吲哚,4-,5-,6-和7-氮杂吲哚,这是合成大麻素的常见结构图案。该流程图基于1 H NMR和1 H– 15 N NMR光谱,为证明这一概念,已在5F‐MDMB‐P7AICA(1)。为化合物1提供了包括标准1D和2D NMR光谱,气相色谱-质谱(GC-MS),傅立叶变换红外衰减的全反射剂(FTIR-ATR),拉曼光谱,熔点和燃烧分析在内的光谱和分析数据。
更新日期:2019-02-26
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