苯丙胺和甲基苯丙胺的构象分析：振动和手性光谱的综合方法,Analyst

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苯丙胺和甲基苯丙胺的构象分析：振动和手性光谱的综合方法
Analyst ( IF 3.6 ) Pub Date : 2023-02-16 , DOI: 10.1039/d2an02014a
Kristýna Dobšíková ₁ , Pavel Michal ₂ , Dita Spálovská ₁ , Martin Kuchař _{3,

4,

5} , Natalie Paškanová _{3,

4} , Radek Jurok _{3,

4,

6} , Josef Kapitán ₂ , Vladimír Setnička ₁

Affiliation

在大麻之后，全世界最常用的非法物质是苯丙胺及其衍生物，例如甲基苯丙胺，其合成修饰的数量不断增加。因此，需要快速可靠的方法来根据它们的光谱模式和结构来识别它们。在这里，我们研究了使用分子光谱学方法在模拟生理环境的溶液中描述这些物质的 3D 结构。通过拉曼和红外 (IR) 吸收光谱以及手性光学方法、振动圆二色性 (VCD) 和拉曼光学活性 (ROA) 分析了这些物质。获得的实验数据得到了基于密度泛函理论 (DFT) 和分子动力学 (MD) 的三种不同计算方法的支持。成功的解释依赖于实验和预测光谱之间的良好一致性。所研究分子的构象异构体群体的确定基于通过全局最小化算法最大化加权构象异构体光谱的相似性重叠。MD 的实验光谱和优化的群体加权光谱之间获得了非常好的一致性，提供了对分子结构及其与溶剂相互作用的详细了解。确定了三种苯丙胺和六种甲基苯丙胺构象异构体的相对数量，并且与之前的核磁共振研究一致。然而，这项工作表明，只有少数孤立的构象异构体不足以成功解释光谱，

"点击查看英文标题和摘要"

Conformational analysis of amphetamine and methamphetamine: a comprehensive approach by vibrational and chiroptical spectroscopy

After cannabis, the most commonly used illicit substance worldwide is amphetamine and its derivatives, such as methamphetamine, with an ever-increasing number of synthetic modifications. Thus, fast and reliable methods are needed to identify them according to their spectral patterns and structures. Here, we have investigated the use of molecular spectroscopy methods to describe the 3D structures of these substances in a solution that models the physiological environment. The substances were analyzed by Raman and infrared (IR) absorption spectroscopy and by chiroptical methods, vibrational circular dichroism (VCD) and Raman optical activity (ROA). The obtained experimental data were supported by three different computational approaches based on density functional theory (DFT) and molecular dynamics (MD). Successful interpretation relies on good agreement between experimental and predicted spectra. The determination of the conformer populations of the studied molecules was based on maximizing the similarity overlap of weighted conformer spectra by a global minimization algorithm. Very good agreement was obtained between the experimental spectra and optimized-population weighted spectra from MD, providing a detailed insight into the structure of the molecules and their interaction with the solvent. The relative population of three amphetamine and six methamphetamine conformers was determined and is consistent with a previous NMR study. However, this work shows that only a few isolated conformers are not sufficient for the successful interpretation of the spectra, but the entire conformational space needs to be sampled appropriately and explicit interaction with the solvent needs to be included.

更新日期：2023-02-16

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