A study of some sulfonylureamolecules with consideration of watermolecules as its solvent was undertaken. The influence of the water molecules on the structure-activity relationship of the 35 sulfony-lurea molecules was discussed. By supper-imposition of structural sulfonylmolecules, a molecular RM S was correlated with p I 50, which denotes that the configuration difference in water solution is one of the reasons which causes the difference in bioactivity.

磺酰脲类除草剂具有对环境友好和超高效的特点。本文采用x．衍射谱对其绝对构型进行分析，首次发现分子内氢键的存在。采用各种理论和软件计算，活性结构应符合三点要求：（a）分子内氢键使杂环和脲之间形成一个共轭体系；（b）羰基氧、磺酰氧和杂环氮形成分子中三个负电中心；（c）在磺酰胺与苯邻位取代基之问形成一个空穴。根据以上结论，构建了一个卡口模型，较合理地解释了磺酰脲类除草活性的构效关系。建立了一个虚拟靶酶A工S的模拟作用模型，供进一步分子设计心抑制剂，包括一些非磺酰脲类先导化合物时参考。

A new strategy was devised to stereo-speclfically introduce various building blocks, mainly heterocydes such as pyri-midines and trlnzlnes onto a multi-hydroxy molecule. A glu-copyranoside was chosen as a target scaffold. Two polymer-based protective reagents were jointly integrated in the imple-mentation of the strategy. It was found that in the a-D-glu-copyranoside, which has four free hydroxyl groups within the same molecule, its 4, 6-di-OH could be simultaneously pro-tected by polystyryl boronie acid, which left the 2, 3-di-OH free for substitution. Due to the steric effects within the molecule, the 2-OH is much more liabile to electrophilic stub-stitutlon. Thus the first and the second building blocks could be introduced regioselectlvely onto the 2-OH and the 3-OH positions. After a facile deprotectlon, the 4,6-di-OH were left free and by application of a second protecting reagent-polystyryltrityichlorlde onto 6-OH, a third building block was introduced onto the 4-OH position. After further deprotec-tion, the fourth building block was later introduced onto the 6-OH position. The new strategy was successfully applied in the combinatorial synthetds by application of the split-mix technique. The respective eleven small Ebraries were obtained and confirmed by I-IPI_~MS and NMR. Some preliminary results on chemical structure/herbicidal activity relationship were discussed.

用比较分子力场分析（CoM FA）方法和比较分子相似性指数分析（CoM S IA）方法研究了21个2（1H）-喹啉-2, 4-二酮类化合物抗小麦锈病的三维定量构效关系（3D2Q SAR），发现用CoM FA方法可以找到最佳的3D-Q SAR模型，并通过量子化学从头计算的方法研究了不同活性化合物的前线轨道及静电势分布图的差异。所得构效关系模型为发现更高活性的化合物提供理论指导。

A series of new herbicidal sulfonylurea compounds were investigated aiming at developing a three-dimen-sional quantitative structure-activity relationship (3D-QSAR) model using the CoMFA technique. On this base, some molecular structures were modified to improve their activities. A model of the target acetolactate syntheses (ALS) en-zyme was established for the first time, which is useful to design and synthesis of new ALS enzyme inhibitor.