旋转光谱法研究吡拉西坦的三维结构。

IF 3.1 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY ChemistryOpen Pub Date : 2025-03-15 DOI:10.1002/open.202400490

S. Mato, S. Municio, Prof. J. L. Alonso, Dr. E. R. Alonso, Dr. I. León

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摘要

在这里，我们报告了吡拉西坦，一种益智药物，在分离条件下采用的最稳定的结构。利用啁啾脉冲傅立叶变换微波光谱仪（CP-FTMW）耦合激光烧蚀源，研究了吡拉西坦在6.0 ~ 14.0 GHz范围内的宽带旋转光谱。已经观察到两种构象。吡拉西坦最稳定的构象采用环的外显构型，主要通过酰胺基团与环上羰基氧之间的N-H⋅⋅⋅⋅⋅⋅⋅⋅O=C氢键稳定。第二种构象的稳定性相近，只是环的内端构型不同。结果表明，两种构象之间的相互转换势垒较低。

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Elucidating the Three-Dimensional Structure of Piracetam through Rotational Spectroscopy

Herein we report on the most stable structures adopted by piracetam, a nootropic drug, in isolated conditions. A chirped pulse Fourier transform microwave spectrometer (CP-FTMW) coupled with a laser ablation source has been employed to explore the broadband rotational spectrum of piracetam in the 6.0–14.0 GHz range. Two conformers have been observed. The most stable conformer of piracetam adopts an exo configuration of the ring and is mainly stabilized through a N−H⋅⋅⋅⋅⋅⋅O=C hydrogen bond between the amide group and the rings′ carbonyl oxygen. The second conformer is close in stability and only differs in the endo disposition of the ring. The results show a low interconversion barrier between both conformers.

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来源期刊

ChemistryOpen CHEMISTRY, MULTIDISCIPLINARY-

CiteScore

4.80

自引率

4.30%

发文量

143

审稿时长

1 months

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