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从分子结构的层面探讨高丽槐素的构效关系,深化对高丽槐素性质的了解和认识,利用ADF的GGA-B3LYP-3D方法,在TZP基组下对藏药高丽槐素进行了量化计算,得到了高丽槐素的分子几何结构参数,包括键长、键角和二面角的详细数据,在高丽槐素的结构中,碳氧键的键长在(1.385~1.51)?之间,这与氧原子的孤对电子参与了p-π共轭有关。基于对高丽槐素红外光谱的活性分析,IR显示高丽槐素分子化合物存在羟基、环醚、苯环结构。振动频率高表明高丽槐素分子的部分化学键强高,可见高丽槐素酚羟基的化学键不易断开,与其相关的反应活性较小。这与C(1)位置的C-O中的氧原子的p轨道与芳环形成p-π共轭体系,增强了C-O键的稳定性一致,但是,这也造成O-H中的氢原子较易脱除。通过计算得到Log P为-1.56,水合能为-80.766 k J?mol~(-1)。依据计算结果对高丽槐素的分子构型、偶极矩、疏水参数和前线轨道结构进行了详细分析,结果表明,在高丽槐素中B、D、E环是发生反应的主要活性点,与抗真菌作用有较大的关联性。
From the molecular structure level, we discussed the structure-activity relationship of Gaoxihuainin and deepened the understanding and understanding of the Gaoxihuo properties. Using GGA-B3LYP-3D method of ADF, , The geometrical structural parameters of sorbitol were obtained, including the detailed data of bond length, bond angle and dihedral angle. The bond length of the bond was between (1.385 ~ 1.51) This is related to the lone pair of oxygen atoms involved in the p-π conjugation. Based on the IR spectra of Cassia sylvestris L., IR showed that there were hydroxyl, cyclic ether and benzene ring structures in the compounds. The high vibrational frequency indicates that part of the chemical bond of Gaolai Huai Su molecule is strong, which shows that the chemical bond of Gaoxin PC is not easy to break off and the reactivity associated with it is small. This is in agreement with the p-orbitals of the oxygen atoms in the C (1) position of the oxygen atom forming the p-π conjugated system and enhancing the stability of the CO bond, but this also results in the easier removal of the hydrogen atoms in OH . Log P was calculated to be -1.56, and hydration energy was -80.766 kJ? Mol ~ (-1). The molecular configuration, dipole moment, hydrophobic parameter and frontier orbital structure of sophoramin were analyzed in detail based on the calculated results. The results showed that the B, D and E rings were the main active sites in the reaction, Antifungal effect has a greater relevance.