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Updated: Jan 18, 2026

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复杂分子的自动反应预测及其对阿格利费林总合成的应用

Yudai Fujino¹, Keisuke Fukaya¹, Daisuke Urabe¹

¹Biotechnology Research Center and Department of Biotechnology, Toyama Prefectural University, 5180 Kurokawa, Imizu, Toyama 939-0398, Japan.

Journal of the American Chemical Society

|September 11, 2025

概括

使用ConfoTS进行的自动反应预测使得ageliferin的总合成成为可能. 这种计算方法为关键的迪尔斯-阿尔德反应设计了最佳基质,简化了自然产物合成.

科学领域:

有机化学
计算化学
合成化学

背景情况:

预测复杂分子的反应性和计划合成路径是天然产品合成的重大挑战.
开发高效可靠的合成复杂天然产品仍然是研究的关键领域.

研究的目的:

通过使用自动反应性预测来解决自然产品合成的挑战.
为了实现复杂的天然产品ageliferin的总合成.

主要方法:

使用基于ACCeL的集成程序ConfoTS进行自动反应预测.
使用虚拟基板对能量障碍的自动评估来设计最佳反应组件.
执行一个立体选择性循环添加反应来构建一个关键的分子框架.

主要成果:

成功设计了一个具有d-酸盐支架的最佳基质,用于 dearomative Diels-Alder反应.
通过循环加法构建了一个高度功能化的六个成员框架.
从已知的四甲前体中完成了15个步骤的阿格利费林的总合成.

结论:

自动反应性预测是克服天然产品合成挑战的可行策略.
通过ConfoTS程序和设计的基质, 便于高效地合成ageliferin.
这项工作展示了计算工具在促进合成化学和自然产品发现方面的力量.

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