通过离子移动性质谱和计算建模,对循环德克斯和马尔托德克斯的结构性表征
Hawkins S Shepard1, Emanuel Zlibut1, Jody C May1
1Department of Chemistry, Center for Innovative Technology, Vanderbilt University, Nashville, TN 37235, USA. john.a.mclean@Vanderbilt.Edu.
这项研究揭示了与金属复合的环氧化物 (CD) 独特的气相结构. 离子移动性质谱学显示CD的异常大小质量行为,与线性马尔托德克斯不同.
科学领域:
- 超分子化学
- 分析化学
- 物理化学
背景情况:
- 循环德克斯 (CD) 是已知的形成宿主-客体包容复合物的宏循环寡糖.
- 它们的两性质提高了像API这样的封装分子的溶解性和生物可用性.
- 与溶液阶段研究相比,金属-CD复合物的协调环境仍然不太了解.
研究的目的:
- 研究金属复合的气相结构影响与环极素 (αCD,βCD,γCD) 和线性极素.
- 在没有散装溶剂的情况下阐明金属与宿主相互作用的原子级细节.
主要方法:
- 使用结构选择性离子运动质谱法 (IM-MS) 进行分析.
- 使用中的漂流管IM仪器进行了碰撞横截面 (CCS) 测量.
- 使用计算建模来解释IM-MS数据并确定原子结构和协调几何.
主要成果:
- 马尔托德克斯在单糖单位数量和CCS之间呈现线性关系.
- 循环素表现出复杂的尺寸-质量行为,βCD与较大的γCD显示类似的CCS.
- 对[CD + Na]+的预测结构表明了影响αCD,βCD和γCD气相结构的不同电荷位置偏好.
结论:
- 这项研究提供了对金属-环氧化复合物的气相协调环境的原子学见解.
- CD 的异常气相结构行为归因于电荷位置差异偏好.
- 这些发现为理解高阶CD复合和超分子组合形成提供了结构基础.
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