硫胺共晶体中的素结合:X···π 优于X···O/N·?
Tobias Heinen1, Sarah Merzenich1, Angelina Kwill1
1Laboratory for Molecular Crystal Engineering, Department of Inorganic and Structural Chemistry, Heinrich-Heine University Duesseldorf, Universitaetstr. 1, 40225 Dusseldorf, Germany.
硫胺与素结合剂捐赠体的联合结晶意外导致X···π相互作用主导晶体包装,而不是预期的X···O/N键. 这一发现挑战了对新型药品联合晶体的合理设计期望.
科学领域:
- 晶体学 晶体学是指结晶学.
- 超分子化学 超分子化学
- 药用化学 医学化学
背景情况:
- 自20世纪30年代以来,硫胺是重要的制药类别.
- 同结晶化为新的制药联合结晶提供了潜力.
- 素结合 (XB) 被探索为硫胺联合结晶的超分子相互作用.
研究的目的:
- 合成和结构分析新的硫胺基与素结合捐赠体的联合晶体.
- 为了研究素结合在硫胺联合晶体的晶体包装中的作用.
- 为了比较模型硫胺和胺 (CPA) 之间的相互作用模式.
主要方法:
- 合成了七个新的共同晶体.
- 使用X射线晶体学进行结构分析.
- 剑桥结构数据库 (CSD) 的统计分析.
主要成果:
- 成功合成了N-甲基硫胺 (NMBSA),N-甲硫胺 (NPMSA),N-硫胺 (BSA) 和胺 (CPA) 的共晶体.
- 发现X···π相互作用在晶体包装中占主导地位,与设计预期相反.
- 素结合 (X···O/N) 并不是主要的相互作用.
- 由于结,在模型硫胺和CPA之间观察到相互作用模式的差异.
结论:
- 基于硫胺联合晶体的素结合 (XB) 的合理设计可能会受到 X···π 主导相互作用的挑战.
- 硫胺的晶体包装受结合和素结合的相互作用的影响.
- 需要进一步的研究来理解和控制用于制药应用的共同晶体形成.
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