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以一枝蒿酮酸和乙醇胺为原料,在DCC,HOBt和DMAP作用下合成了N-(羟乙基)-一枝蒿酮酸酰胺衍生物,采用IR,~1H NMR,ESI-MS技术表征,根据ESI-MS给出的碎片信息,解析了该化合物的裂解过程,并采用量子化学理论,在DFT-B3LYP/6-31G(d)基组下计算了该化合物的优化结构参数、电荷分布、分子总能量及前线轨道能量。结果表明所有频率均为正值,保证了其能量的二阶导数矩阵的本组值为正数,说明所优化的构型为稳定构型。
A series of artemisinic acid and ethanolamine derivatives were synthesized by DCC, HOBt and DMAP. Their structures were characterized by IR, 1H NMR and ESI-MS. According to ESI-MS was used to analyze the cleavage process of the compound. The quantum chemical theory was used to calculate the optimal structural parameters, charge distribution, molecular weight and molecular weight of the compound under DFT-B3LYP / 6-31G (d) Total energy and frontier orbital energy. The results show that all the frequencies are positive, ensuring that the second derivative matrix of the energy of the group has a positive value, indicating that the optimized configuration is a stable configuration.