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【期刊论文】Comparative molecular f ield analysis (CoMFA) of new herbicidal sulfonylurea compounds *
李正名, LIU Jie, LI Zhengming**, WANG Xia, MA Yi, LAI Chengming, JIA Guofeng and WANG Lingxiu
SCIENCE IN CHINA (Series B) 1998, 41 (1): 50~53,-0001,():
-1年11月30日
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.
CoMFA,, 3D-QSAR,, ALS enzyme,, herbicidal sulfonylurea.,
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李正名, 马翼, 刘洁
CHEM ICAL JOURNAL OF CHINESE UNIVERSITIES, 2000, (1): 85~87,-0001,():
-1年11月30日
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.
溶剂作用, 水, 磺酰脲, AL S酶, 结构与活性关系
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李正名, LIAO, Yun a*, a, LI, Zheng-Ming*, WONG, Henry N.C.b
CHINESE JOURNAL OF CHEMISTRY 2001, 19, 1119-1129,-0001,():
-1年11月30日
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.
Combinatorial synthesis,, glucopyranoside scaffold,, polymer-supported protecting reagents,, regio-oriented introduction
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【期刊论文】2(1H)-喹啉-2, 4-二酮类化合物抗小麦锈病的3D-QSAR研究
李正名, 王建国, 符新亮, 王有名, 马翼, 张祖新
CHEMICAL JOURNAL OF CHINESE UN IV ERSITIES, 2003, (11): 2010~2013,-0001,():
-1年11月30日
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。
喹啉-2,, 4-二酮类化合物, 3D-Q SAR, CoM FA, CoM S IA, 从头计算
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李正名, Jie Liu a, c, Yayin Fang b, Zhengming Li a, Chengming Lai b, *
Journal of Molecular Structure (Theochem) 532(2000)103-107,-0001,():
-1年11月30日
3-(p-methyl)anilinomethylidene-6-aryl-5,6-2H-dihydropyran-2,4-dione was selected as the model reactant compound to study the catalytic hydrogenation of 3-anilinomethylidene-6-aryl-5,6-2H-dihydropyran-2,4-diones by the AM1 semi-empirical method. Molecular information such as net charges, bond orders, values of frontier orbital energies, composition, proportions and bonding contribution was acquired and analyzed. Thus, possible reactive sites were proposed and the reaction mechanism was postulated via two different pathways. The postulated intermediates and products were also computed using the AM1 method. Their heat of formation values and energies of HOMO/LUMO/SOMO indicate that the mechanism of catalytic hydrogenation of 3-anilinomethylidene-6-aryl-5,6-2H-dihydropyran-2,4-diones is hydrogenolytic cleavage on a dihydropyrandione ring, not the simple addition of a CyC double bond. Therefore, the experiment result is elucidated theoretically.
Catalytic hydrogenation, Dihydropyrandione, Frontier orbital, Reaction mechanism
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