关键词: 毒性, 构效关系, 结构与性能关系, 电子结构, 活性部位, 作用机理, 杜鹃花科, 有毒成份, INDO法, 团花毒素

The quantum chem. (INDO) calcns. have been undertaken for 9 compounds extracted and separated from Ericaceae plants. Various quantum chem. indexes were calculated and electrostatic potential contour maps were obtained. The authors made a comparison by technol. of mol. graphics for the space structure of these compounds and some alkaloids that the pharmacol. nature are the same as ericaceous toxins. The electronic structure, active site, acting mechanism and relationship between the electronic structure and the toxicity of these compounds were discussed and reasons for the differences of toxicity were explained on the basis of these results.

Key words: TOXICITY, STRUCTURE ACTIVITY RELATIONSHIP, STRUCTURE AND PROPERTY CORRELATION, ELECTRONIC STRUCTURE, ACTIVE SITE, ACTION MECHANISM, ERICACEAE