Insight into structural description of novel 1,4-Diacetyl-3,6-bis(phenylmethyl)-2,5-piperazinedione: synthesis, NMR, IR, Raman, X-ray, Hirshfeld surface, DFT and docking on breast cancer resistance protein

Journal of Molecular Structure（2022）

引用 6|浏览1

暂无评分

摘要

•Synthesis of 1,4-diacetyl-3,6-bis(phenylmethyl)-2,5-piperazinedione (2) is presented•NMR, IR, Raman, X-ray and SEM were used to characterized 2 and its particles•Hirshfeld surface, fingerprint, 3D-energy topology and DFT calculations were described•Cremer and Pople parameters are used to describe the diketopiperazine ring puckering•Docking study suggests good interaction of 2 with breast cancer resistance protein

查看译文

关键词

diketopiperazine,crystal structure,puckering parameters,DFT calculations, Hirshfeld surface, breast cancer resistance protein

AI 理解论文

溯源树

样例

生成溯源树，研究论文发展脉络

Chat Paper

正在生成论文摘要