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许多天然倍半萜类化合物具有明显的抑癌作用,Lee等认为其活性基团是O=C—C=CH_2。曾昭钧等认为羰基和环戊基可能是这类化合物的有效结构。他们合成了一系列α-取代环戊酮类化合物。体外试验表明,这些化合物对小鼠艾氏腹水癌有不同的抑制作用,其有效程度随取代基的不同而异(见表1)。本文用CNDO/2方法对6种α-取代环戊酮类化合物作了计算,试图阐明取代基、量子化学指数、抑癌活性的关系,以期对有目的地合成这类药物有所帮助。
Many natural sesquiterpenoids have obvious tumor suppressor effect, Lee et al. Think that the active group is O = C-C = CH 2. Zeng Zhaojun et al think carbonyl and cyclopentyl may be the effective structure of such compounds. They synthesized a series of α-substituted cyclopentanone compounds. In vitro tests showed that these compounds have different inhibitory effects on Ehrlich ascites carcinoma in mice, and their effectiveness varies with the substituents (see Table 1). In this paper, six kinds of α-substituted cyclopentanone compounds were calculated by CNDO / 2 method in order to elucidate the relationship between substituents, quantum chemical index and tumor suppressor activity in the hope of aiding in the synthesis of these drugs.