1 research outputs found
Characterization of the recently detected cathinone N-cyclohexyl butylone: From structure elucidation to in silico supported pharmacological/ toxicological considerations
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