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吡嗪酰胺的温度依赖性多晶型现象:原位拉曼和密度泛函理论研究。

Temperature dependent polymorphism of pyrazinamide: An in situ Raman and DFT study.

机构信息

Department of Physics, Institute of Science, Banaras Hindu University, Varanasi, Uttar Pradesh, India; Department of Physics, Lucknow University, Lucknow, Uttar Pradesh, India.

Department of Physics, Institute of Science, Banaras Hindu University, Varanasi, Uttar Pradesh, India; Department of Chemical Sciences, Indian Institute of Science Education & Research, Mohali, Punjab, India.

出版信息

Spectrochim Acta A Mol Biomol Spectrosc. 2018 Feb 5;190:177-180. doi: 10.1016/j.saa.2017.09.016. Epub 2017 Sep 13.

DOI:10.1016/j.saa.2017.09.016
PMID:28922644
Abstract

The α and γ polymorphs of drug pyrazinamide have been detected with the help of temperature dependent Raman spectroscopic technique. Pyrazinamide is a very useful drug used for the treatment of tuberculosis (TB) and plays a significant role in destroying the dormant tubercle bacilli which are not destroyed by other common TB drugs. Temperature dependent Raman spectra suggest polymorphic phase change from α→γ form of pyrazinamide between 145 and 146°C. In situ Raman spectra of pyrazinamide between 145 and 146°C show the conversion of α→γ form by the shift in CO stretching vibration accompanied by several other changes. The phase change is characterized by the breaking of two linear NH⋯O type hydrogen bonds associated with CO stretching vibration in α dimer and formation of one linear NH⋯N type hydrogen bond along with a weak intramolecular CH⋯O type hydrogen bond in the γ dimer.

摘要

利用温度依赖的拉曼光谱技术检测到药物吡嗪酰胺的α和γ多晶型物。吡嗪酰胺是一种非常有用的药物,用于治疗结核病(TB),并在破坏其他常见的 TB 药物无法破坏的休眠结核杆菌方面发挥重要作用。温度依赖的拉曼光谱表明,吡嗪酰胺在 145 至 146°C 之间从α→γ多晶型物发生多晶型相转变。在 145 至 146°C 之间的吡嗪酰胺的原位拉曼光谱显示,通过 CO 伸缩振动的位移,伴随着其他一些变化,α 形式向 γ 形式的转化。相变的特征是与α二聚体中 CO 伸缩振动相关的两个线性 NH⋯O 型氢键的断裂,以及在 γ 二聚体中形成一个线性 NH⋯N 型氢键以及一个弱的分子内 CH⋯O 型氢键。

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