FNMR引导的状分析和机器学习,用于预测碳素酸的绝对配置
Shuyi Lu1,2,3, Qian Wu1,3, Shanshan Wang1,2,3
1Institute of Drug Discovery Technology, Ningbo University, Ningbo 315211, P. R. China.
Analytical chemistry
|October 7, 2025
概括
芳香的F探针 (P1) 显示了与异形探针 (P2) 相比,性碳酸的优异的酶体识别. 在新的在线预测工具的帮助下,P1可实现准确的绝对配置分配和药品质量控制.
科学领域:
- * 有机化学 有机化学
- * 分析化学 分析化学
- * 计算化学 计算机化学
背景情况:
- *在制药和合成中,状分析至关重要,需要准确的绝对配置赋值.
- 具有F标记的分子探针在奇拉分析中具有优势,立体化学是反歧视的关键.
- * 嵌合衍生剂 (CDAs) 用于通过NMR来区分反体.
研究的目的:
- * 为了比较评估两个F标记的探头,芳香P1和形P2,作为CDAs用于性碳酸.
- * 阐明它们反体识别能力背后的机制.
- *为自动绝对配置预测引入一个新的在线平台.
主要方法:
- * 合成和应用两种F标记的性衍生剂: (S) - 1 - 2 - 烯乙烯胺 (P) 和转化-2-环山胺 (P).
- *使用F NMR进行奇拉性碳素酸的比较性反体识别研究.
- *密度函数理论 (DFT) 计算以调查探头-分析器相互作用和能量差异.
- * 应用P1以确定药品样本 (易布洛芬) 中的反体过量 (ee) 值.
- *开发一个在线平台,将P1指导的F NMR与机器学习集成在一起,用于自动化配置预测.
主要成果:
- *芳香探针P1与异形探针P2相比,显示出优异的反体识别能力,特别是在具有遥远的奇拉中心或多个奇拉中心的分析物中.
- * DFT计算显示,P1的更高效率源于二聚体和有利的键相互作用之间的更大的能量差异.
- * P1成功地用于确定ee值和分析ibuprofen的制药配方.
- *开发了一个新的在线平台,用于使用P1和机器学习进行自动绝对配置预测.
结论:
- *芳香的F标记的探头,如P,在反识别方面比异形探头更有效,这凸显了探头-分析物相互作用的重要性.
- * P1 是用于药品质量控制和手术分析的多功能工具.
- *开发的在线平台提供了一种快速和自动化的方法来分配绝对配置,并推进了性分析技术.
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