MNBQ has been synthesized and its crystal structure was solved by direct method and refined by full matrix least squares procedure. The crystal structure is stabilized with elaborate network of intermolecular CH…O hydrogen bonds and van der-Waal's forces to form supramolecular structures. 3D Hirshfeld surfaces and allied 2D fingerprint plots were analysed for non-covalent interactions. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H···H (37.5 %) and O···H/H···O (21.8 %) interactions. Theoretical (DFT) studies on the molecular structure, vibrational spectra, Mulliken charges, HOMO, LUMO, MESP surfaces have been performed at B3LYP /6-311++G (d,p) level of theory. The geometrical parameters of the optimized compound are in good agreement with the XRD experimental data. Molecular docking studies supported by in silico drug likeness screening suggested that MNBQ might possess potent cancer chemopreventive activity.

合成了MNBQ，并通过直接法求解其晶体结构，并通过全矩阵最小二乘法精修。晶体结构通过分子间 C 的精细网络稳定H…O 氢键和范德华力形成超分子结构。分析 3D Hirshfeld 表面和联合 2D 指纹图的非共价相互作用。晶体结构的赫什菲尔德表面分析表明，对晶体堆积最重要的贡献来自于 H…H (37.5 %) 和 O…H/H…O (21.8 %) 相互作用。分子结构、振动光谱、马利肯电荷、HOMO、LUMO、MESP 表面的理论 (DFT) 研究已在 B3LYP /6-311++G (d,p) 理论水平上进行。优化后的化合物的几何参数与XRD实验数据吻合良好。由计算机模拟药物相似性筛选支持的分子对接研究表明，MNBQ可能具有有效的癌症化学预防活性。