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6-基皮科利诺化促进Cu (I) 催化水解反应在水中:机器学习加速体设计和反应优化
Lanting Xu1, Jiazhou Zhu2, Xiaodong Shen2
1State Key Laboratory of Chemical Biology, Shanghai Institute of Organic Chemistry, University of Chinese Academy of Sciences, Chinese Academy of Sciences, 345 Lingling Lu, Shanghai, 200032, China.
Angewandte Chemie (International ed. in English)
|August 27, 2024
概括
这项研究引入了水中烯化物的高效铜催化氧化,通过机器学习加速. 它实现了创纪录的低催化剂负载和温和条件,用于合成有价值的基化化合物.
科学领域:
- 有机化学 有机化学
- 催化剂是一种催化剂.
- 绿色化学 绿色化学
背景情况:
- 基化 (异质) 是制药,天然产品和材料中的关键构建块.
- 在有机化学中,高效和可持续的合成制备方法是非常需要的.
- 传统方法通常需要恶劣的条件或昂贵的催化剂.
研究的目的:
- 开发一种高效的铜 (I) 催化化反应,用于水中的 (异) 化.
- 使用机器学习 (ML) 模型加速连接体设计和反应优化.
- 建立一种可持续和可扩展的合成基化 (异质) 的方法.
主要方法:
- 铜 ((I) 催化化化和化,使用6 - 基皮科利诺化衍生物作为配体.
- 机器学习模型的应用,以优化连接体结构和反应参数.
- 使用水作为绿色溶剂系统.
主要成果:
- 开发了两种高效的配体:N-(1,3-二甲基-9H-碳-9-) -6-基化胺 (L32,6-HPA-DMCA) 用于化和N-(2,7-二三甲基-9H-碳-9-) -6-基化胺 (L42,6-HPA-DTBCA) 用于化.
- 在80°C的基氧化中实现了创纪录的低催化剂负荷 (0.01 mol%),达到10,000个营业额 (TON).
- 在100°C使用2~3%mol%的催化剂负荷时,证明了化物基质与L42的优越活性,代表了最先进的条件.
结论:
- 开发的Cu(I) /6-基皮科利诺化催化系统能够高效地在水中化 (hetero) 化的化.
- 机器学习显著加速了发现和优化过程.
- 该方法提供了一种可持续,可扩展和环保的方法,用于合成药品的有价值的基化中间体.
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