18β-glycyrrhetinic acid (GA) compounds, exhibiting good biological activity, are widely present in drug molecules. Many literatures reported on antitumor activity of derivatives of 18β-GA, and some of these compounds showed better anti-tumor activity than 18β-GA itself and Gefitinib. The compound 1 that one of the 18β-glycyrrhetinic acid compounds (4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl)methyl (2S,6aS,8aR,12bR)-10-acetoxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylate was designed and synthesized, and the structure was characterized by spectroscopic techniques including UV-vis, FT-IR, Raman, NMR(¹H,¹³C) and HRMS. The precise structure of 1 were analyzed using single-crystal X-ray diffraction and showed interesting intermolecular NH^…O and NH^...N hydrogen bonding which was the most important factor in the crystal stacking interaction. The molecular structure was further calculated using density functional theory (DFT), which were compared with the X-ray diffraction value. The results of the conformational analysis indicate that the molecular structure optimized by DFT were consistent with the crystal structures determined by single crystal X-ray diffraction. The molecular electrostatic potential and frontier molecular orbitals of the title compound were further investigated by DFT, and some physicochemical properties of the compound are revealed. In additional, the intermolecular interactions in the crystal were investigated through the Hirshfeld surface analysis to understand the characteristics of the close contacts, and the 2D-fingerprint plot data exposed that a significant contributions to the crystal packing are from N^…H/H^…N contacts.

18β-甘草次酸（GA）化合物广泛存在于药物分子中，具有良好的生物活性。许多文献报道了18β-GA衍生物的抗肿瘤活性，其中一些化合物表现出比18β-GA本身和吉非替尼更好的抗肿瘤活性。化合物1是18β-甘草次酸化合物之一(4-氨基-6-(二甲氨基)-1,3,5-三嗪-2-基)甲基(2S,6aS,8aR,12bR)-10-乙酰氧基- 2,4a,6a,6b,9,9,12a-七甲基-13-氧代-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,设计合成了12,12a,12b,13,14b-二十碳氢芫烯-2-羧酸酯，并通过UV-vis、FT-IR、Raman、NMR( ¹ H, ¹³ C) 和 HRMS。使用单晶X射线衍射分析了1的精确结构，并显示出有趣的分子间N H ^… O和N H ^... H/H ^… N 联系人。