Crystallographic and Computational Studies of Semisynthesized 4-Allyl-2-Methoxyphenyl-4-Nitrobenzenesulfonate

IF 0.4 4区化学 Q4 CRYSTALLOGRAPHY

Journal of Chemical Crystallography Pub Date : 2025-03-22 DOI:10.1007/s10870-025-01045-6

Ayoub Ouaddi, Meriem Khedraoui, Bouchra Es-Sounni, Samir Chtita, Jean-Claude Daran, Ahmed Benharref, Moha Berraho, Lahcen El Ammari, Rabiaa Fdil, Mohamed Bakhouch

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引用次数: 0

Abstract

This work is devoted to the semisynthesis of 4-allyl-2-methoxyphenyl-4-nitrobenzenesulfonate 3 from naturally occurring eugenol. The structure of the titled compound is established using IR, (¹H and ¹³C) NMR, and mass spectrometry. Single crystal X-ray diffraction is used to corroborate the structure of the compound 3. Crystallographic study shows that compound 3 crystallizes in the monoclinic system with P2₁/n as the space group. DFT studies are carried out to calculate HOMO and LUMO energies. ADMET properties, Molecular docking and dynamic simulation studies are also performed towards the SARS-CoV-2 protein.

Graphical Abstract

This paper describes a combined crystallographic and computational studies of the 4-allyl-2-methoxyphenyl-4-nitrobenzenesulfonate synthesized from naturally occurring eugenol

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半合成4-烯丙基-2-甲氧基苯基-4-硝基苯磺酸盐的晶体学和计算研究

本工作致力于以天然丁香酚为原料半合成4-烯丙基-2-甲氧基苯基-4-硝基苯磺酸盐3。标题化合物的结构是通过IR，（1H和13C） NMR和质谱确定的。单晶x射线衍射被用来证实化合物3的结构。晶体学研究表明，化合物3在以P21/n为空间基团的单斜晶系中结晶。利用DFT研究计算HOMO和LUMO能量。对SARS-CoV-2蛋白进行了ADMET特性、分子对接和动态模拟研究。摘要本文对天然丁香酚合成的4-烯丙基-2-甲氧基苯基-4-硝基苯磺酸盐进行了晶体学和计算相结合的研究

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来源期刊

Journal of Chemical Crystallography 化学-光谱学

CiteScore

1.50

自引率

12.50%

发文量

审稿时长

6.3 months

期刊介绍： Journal of Chemical Crystallography is an international and interdisciplinary publication dedicated to the rapid dissemination of research results in the general areas of crystallography and spectroscopy. Timely research reports detail topics in crystal chemistry and physics and their relation to problems of molecular structure; structural studies of solids, liquids, gases, and solutions involving spectroscopic, spectrometric, X-ray, and electron and neutron diffraction; and theoretical studies.