Synthesis, crystal structure, vibrational properties and DFT studies of 4-(furan-2-ylmethyl)-1-(thiomorpholinomethyl)-[1,2,4]triazolo[4,3-a]quinazon-5(4H)-one

被引：8
|
作者：
Sun, Hong [1 ,2 ,3 ]
Deng, Liyuan [2 ,3 ]
Hu, Weiyin [1 ,3 ]
Liao, Tianhui [1 ,3 ]
Liao, Weike [4 ]
Chai, Huifang [5 ]
Zhao, Chunshen [1 ,2 ,3 ]
机构：
[1] Guizhou Univ, Sch Pharmaceut Sci, Guiyang 550025, Peoples R China
[2] Guizhou Engn Lab Synthet Drugs, Guiyang 550025, Peoples R China
[3] Key Lab Guizhou Fermentat Engn & Biomed, Guiyang 550025, Peoples R China
[4] Guizhou Med Univ, Guizhou Prov Engn Technol Res Ctr Chem Drug R, Guiyang 550004, Peoples R China
[5] Guizhou Univ Tradit Chinese Med, Coll Pharm, Guiyang 550002, Peoples R China
来源：
JOURNAL OF MOLECULAR STRUCTURE | 2022年 / 1248卷
关键词：
Triazolo[4,3-a]quinazolin; Synthesis; Crystal structure; Vibrational properties; DFT; Antitumor activity; ANTICONVULSANT ACTIVITY; DESIGN; ANTIBACTERIAL; ANALOGS;
D O I：
10.1016/j.molstruc.2021.131395
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
In this present research, the title compound 4-(furan-2-ylmethyl)-1-(thiomorpholinomethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one(1) was synthesized, and its single crystal was produced in acetone. The use of H-1 NMR, C-13 NMR, FT-IR spectroscopy and MS determined its structure. Using X-ray diffraction, the single crystal of the title compound was measured. At the same time, the optimized molecular crystal structure of this small molecule was determined according to DFT calculations adopting B3LYP/6-311 G (2d, p) basis set. The conformational isomer 1-3 is the most stable conformation and is consistent with the conformation derived from X-ray diffraction. Hirshfeld surface analysis and 2D fingerprint were given to support the quantitative analysis of intermolecular interactions and contacts caused by supramolecular accumulation in crystals. (C) 2021 Elsevier B.V. All rights reserved.
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页数：9
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