Parameterization and Analysis of Peptide-Based Catalysts for the At-roposelective Bromination of 3-Arylquinazolin-4(3H)-ones,Journal of the American Chemical Society

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Parameterization and Analysis of Peptide-Based Catalysts for the At-roposelective Bromination of 3-Arylquinazolin-4(3H)-ones
Journal of the American Chemical Society ( IF 14.4 ) Pub Date : 2018-01-10 , DOI: 10.1021/jacs.7b11303
Jennifer M. Crawford ₁ , Elizabeth A. Stone ₂ , Anthony J. Metrano ₂ , Scott J. Miller ₂ , Matthew S. Sigman ₁

Affiliation

We report the development of a method to parameterize and predict the performance of structurally flexible β-turn-containing peptide catalysts, using the atroposelective bromination of 3-arylquinazolin-4(3H)-ones as a case study. The multivariate correlations obtained for tetrapeptides of two β-turn types, type I' pre-helical and type II' β-hairpin, indicate that although one conformer may be associated with a more dominant contribution to the observed enantioselectivity, it is possible that multiple conformers contribute to a complex transition state ensemble.

中文翻译：

用于 3-Arylquinazolin-4(3H)-ones 的定向溴化的基于肽的催化剂的参数化和分析

我们报告了一种参数化和预测结构灵活的含 β-转角肽催化剂性能的方法的开发，使用 3-芳基喹唑啉-4(3H)-酮的阻生选择性溴化作为案例研究。为两种 β-转角类型的四肽（I 型前螺旋和 II 型 β-发夹）获得的多变量相关性表明，尽管一个构象异构体可能与对观察到的对映选择性的主要贡献有关，但可能存在多个构象异构体有助于复杂的过渡态集成。

更新日期：2018-01-10

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