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应用ＣＮＤＯ／２量子化学方法，研究了抗癌药靛玉红及其异构体靛蓝和异靛蓝在构效关系上的异同点。结果显示，３位Ｃ原子的负电荷、分子的偶极矩、羰基上氧原子的负电荷、表征化学键稳定性的羰基的ＥＡＢ等量化指数的差异，是影响各异构体药效的主要因素。增大３位Ｃ原子的负电荷和羰基上氧原子的负电荷、增大羰基的ＥＡＢ值，将提高化合物的抗癌活性
CNDO / 2 quantum chemistry method was applied to study the similarities and differences in the structure-activity relationship of indigo and its isomers, indirubin and its isomers. The results show that the difference of the quantification index of EAB, such as the negative charge of the three C atoms, the dipole moment of the molecule, the negative charge of the oxygen atom on the carbonyl group, and the carbonyl group characterizing the chemical bond stability, are the main factors affecting the effect of each isomer . Increasing the negative charge of the C atom at 3 and the negative charge of the oxygen atom at the carbonyl to increase the EAB value of the carbonyl will increase the anticancer activity of the compound