One of the most widely consumed new psychoactive substances (NPS) families in Europe are synthetic cathinones. Cathinone structure can be easily modified resulting in new derivatives that rapidly reach drug markets. In this work, the recently detected synthetic cathinone N-cyclohexyl butylone has been characterized by gas chromatography coupled to mass spectrometry (GC–MS), liquid chromatography coupled to high-resolution mass spectrometry (HRMS), nuclear magnetic resonance (NMR) and Fourier-transformed infrared (FTIR) spectroscopy, using research chemicals samples collected by the drug analysis service Energy Control from anonymous users. Compound identification was performed by the combination of HRMS and NMR data. The elemental composition and putative moieties of the compound were determined based on the accurate-mass ions observed by HRMS. Then, different NMR experiments, including bidimensional, allowed the establishment of the chemical structure and confirmation of compound identity. Furthermore, FTIR spectrum was also acquired in order to provide a complete analytical characterization of the novel cathinone. Finally, pharmacological/toxicological characterization was attempted using in silico methods. Based on these predictions, N-cyclohexyl butylone probably has similar effects to stimulants like MDMA.

欧洲消费最广泛的新型精神活性物质 (NPS) 家族之一是合成卡西酮。卡西酮结构可以很容易地修改，从而产生迅速进入药物市场的新衍生物。在这项工作中，最近检测到的合成卡西酮N-环己基丁酮已通过气相色谱与质谱联用 (GC–MS)、液相色谱与高分辨率质谱联用 (HRMS)、核磁共振 (NMR) 和傅里叶变换红外 (FTIR) 光谱进行表征，利用研究药物分析服务机构 Energy Control 从匿名用户那里收集的化学品样本。结合 HRMS 和 NMR 数据进行化合物鉴定。该化合物的元素组成和推定基团是根据 HRMS 观察到的精确质量数离子确定的。然后，包括二维在内的不同 NMR 实验允许建立化学结构和确认化合物身份。此外，还获得了 FTIR 光谱，以提供新型卡西酮的完整分析表征。计算机方法。基于这些预测，N-环己基丁酮可能与 MDMA 等兴奋剂具有相似的效果。