结合共晶倾向预测与MicroED判定手性原料药绝对构型
Absolute Configuration Determination of Chiral API Molecules by MicroED Analysis of Cocrystal Powders Formed Based on Cocrystal Propensity Prediction Calculations
研究结合手性探针虚拟筛选、实验共晶筛选与MicroED结构解析,对两种已上市原料药分子判定绝对构型。已知探针构型作为参照;计算预测用于缩小筛选范围,不能单独替代实验结构证据。
DOI: 10.1002/chem.202203970