We report structural and computational studies of three α-aminophosphonates 4-XC₆H₄–NH–CH(4-BrC₆H₄)–P(O)(OiPr)₂, namely diisopropyl((4-bromophenyl)(phenylamino)methyl)phosphonate (X = H, 1), diisopropyl((4-bromophenyl)((4-bromophenyl)amino)methyl)phosphonate (X = Br, 2) and diisopropyl((4-bromophenyl)((4-methoxyphenyl)amino)methyl)phosphonate (X = MeO, 3). The structures of 1–3 were fully confirmed by means of the ³¹P{¹H} and ¹H NMR spectroscopy. Crystal structures of 2 and 3 are isostructural and each contain two independent molecules in the asymmetric unit cell. Energy frameworks have been calculated to analyze the overall crystal packing of 1–3. The DFT calculations were performed to verify the structures of 1–3 as well as their electronic and optical properties. Molecular docking was applied to examine the influence of both the (S)- and (R)-enantiomers of 1–3 on a series of the SARS-CoV-2 proteins.

我们报告了三种α-氨基膦酸酯 4-XC ₆ H ₄ –NH–CH(4-BrC ₆ H ₄ )–P(O)(O i Pr) ₂的结构和计算研究，即二异丙基((4-溴苯基)(苯氨基)甲基)膦酸酯 (X = H, 1 )、二异丙基((4-溴苯基)((4-溴苯基)氨基)甲基)膦酸酯 (X = Br, 2 ) 和二异丙基((4-溴苯基)((4-甲氧基苯基)氨基)甲基)膦酸酯(X = MeO, 3 )。 1-3的结构通过³¹ P{ ¹ H }和¹ H NMR 光谱得到充分证实。 2和3的晶体结构是同构的，并且各自在不对称晶胞中包含两个独立的分子。能量框架已被计算以分析1 – 3的整体晶体堆积。进行DFT计算以验证1-3的结构及其电子和光学性质。应用分子对接来检查1 – 3的 ( S )-和 ( R )-对映体对一系列 SARS-CoV-2 蛋白的影响。