Abstract

4-(2-Chlorobenzyl)-1-(5-nitro-2-(pyrrolidin-1-yl)phenyl)-[1,2,4]triazolo[4,3-a]quinazo-lin-5(4H)-one is a derivative of quinazolinones with antitumor, antibacterial, anti-inflammatory, and antimicrobial effects. Using diabetic jujube as a raw material, the title compound is synthesized by substitution and cyclization steps. The structure of the target compound is confirmed by FTIR, ¹H and ¹³C NMR, and MS spectroscopies. The precise structure of the 4-(2-chlorobenzyl)-1-(5-nitro-2-(pyrrolidin-1-yl)phenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one compound is analyzed by single crystal X-ray diffraction (XRD). The molecular structure is further calculated using density functional theory (DFT) and the result is compared with the XRD value. The molecular electrostatic potential and frontier molecular orbitals of the title compound are investigated using DFT. In addition, the obtained atomic coordinates for the single crystal of the compound are then applied in a molecular docking simulation, and the title compound is found to participate in a number of important binding interactions in the SHP2 binding sites.

中文翻译：

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4-(2-氯苄基)-1-(5-硝基-2-(吡咯烷-1-YL)苯基)-[1,2,4]三唑并[4,3-a]的合成、晶体结构和DFT研究]喹唑啉-5(4H)-ONE

摘要

4-(2-Chlorobenzyl)-1-(5-nitro-2-(pyrrolidin-1-yl)phenyl)-[1,2,4]triazolo[4,3-a]quinazo-lin-5(4 H) )-one 是喹唑啉酮的衍生物，具有抗肿瘤、抗菌、抗炎和抗菌作用。以糖尿病枣为原料，经取代、环化步骤合成标题化合物。目标化合物的结构经 FTIR、¹ H 和¹³ C NMR 和 MS 光谱证实。4-(2-chlorobenzyl)-1-(5-nitro-2-(pyrrolidin-1-yl)phenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5的精确结构(4小时)-一种化合物通过单晶 X 射线衍射 (XRD) 进行分析。使用密度泛函理论 (DFT) 进一步计算分子结构，并将结果与​​ XRD 值进行比较。使用 DFT 研究了标题化合物的分子静电势和前沿分子轨道。此外，将获得的化合物单晶原子坐标应用于分子对接模拟，发现标题化合物参与了 SHP2 结合位点的许多重要结合相互作用。