固态35ClNMR的应用,用于化制药及其多态的结构特征
Hiyam Hamaed1, Jenna M Pawlowski, Benjamin F T Cooper
1Department of Chemistry and Biochemistry, University of Windsor, Windsor, Ontario, Canada N9B 3P4.
Journal of the American Chemical Society
|July 29, 2008
概括
固态 (35) Cl NMR光谱学有效地探测HCl制药中的结构和多态性. 这种技术可以快速识别和解释不同晶体形式的结构,有助于制药开发.
科学领域:
- 固态NMR光谱学 固态NMR光谱学
- 制药科学 制药科学
- 晶体学 晶体学是指结晶学.
背景情况:
- 酸 (HCl) 盐约占已知的制药盐的50%.
- 了解多态性对于药物的有效性和安全性至关重要.
- 固态 (35) Cl NMR (SSNMR) 光谱为表征这些化合物提供了一个潜在的方法.
研究的目的:
- 评估 (35) Cl SSNMR光谱对分析HCl药物的结构和多态性的有用性.
- 为了将SSNMR参数与晶体学数据和计算结果相关联.
- 为了证明 (35) Cl SSNMR作为指纹识别技术用于多态体识别的应用.
主要方法:
- 在高磁场 (21.1 T) 上获取 (35) Cl 魔法角度旋转 (MAS) SSNMR 光谱.
- 静态样本在变化磁场 (9.4 和 21.1 T) 的记录光谱.
- 使用单晶和粉末X射线衍射,并进行初始计算以进行补充分析.
主要成果:
- (35) Cl SSNMR光谱显示对微妙的环境变化的敏感性,反映在电场梯度 (EFG) 和化学转移 (CS) 参数中.
- SSNMR粉末图案作为快速指纹用于区分多态.
- 实验 (35) Cl EFG 和 CS 张量参数与第一原则计算有很好的一致性.
结论:
- (35) 化SSNMR光谱是一种有价值的工具,用于在化制药中的结构解释和多态鉴定.
- 该技术的灵敏度和初始建模的准确性显示出在药物多态查中广泛应用的重大前景.
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