三唑类化合物分子结构与防治小麦锈病活性关系的研究

Study on the Molecular Structure of 1,2,4-Triazole Compounds and Inhibiting Wheat Black Rust Activity

本文用多元线性回归分析、逐步线性回归分析、主成分回归分析和偏最小二乘分析方法研究了三唑类化合物结构与防治小麦锈病活性的关系，并建立了构效关系式。对该系列化合物结构的变化对其生物活性的影响作了一定的探讨。提出了设计高活性化合物的可能结构要求，并将研究结果用于实际化合物的设计中，取得了初步结果。

The QSAR of a series of 1,2,4-triazole compounds and their inhibiting wheat black rust activity was studied in this article.The equations were derived by four statistical methods-multivariate linear regression,stepwise multivariate linear regression,principal component regression,partial least squares.The interaction mechanism between ligand and acceptor was revealed in structure.It provides scientific basis for designing higher active compounds.