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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, Yan Lu, a Guocai Deng, a, * Fangming Miao, b Zhengming Li a
Carbohydrate Research 338(2003)2913-2919,-0001,():
-1年11月30日
The single-crystal structure of neodymium chloride-ribopyranose pentahydrate, NdCl3·C5H10O5··5H2O was determined to have Mr=490.80, a=9.138(11), b=8.830(10), c=9.811(11) Å,β=94.087(18)°, V=789.7(16) Å3, P21, Z=2,μ=0.71073 Å and R=0.0198 for 2075 observed reflections. The ligand of the title complex was observed in a disordered state and two molecular configurations of NdCl3·C5H10O5 ·5H2O were found in the single crystal as a pair of isomers. Both ligand moieties of the two molecules are ribopyranose forms, providing three hydroxyl groups in ax-eq-ax orientation for coordination. One ligand of the pair of isomers is b-D-ribopyranose in the 1C4 conformation, and the other is a-D-ribopyranose in the 4C1 conformation. The Nd3+ion is nine-coordinated with five Nd-O bonds from water molecules, three Nd-O bonds from hydroxyl groups of the ribopyranose and one Nd /Cl bond from chlorideion. The hydroxyl groups, water molecules, chlorideions form an extensive hydrogen-bond network. The IR spectral C-C,O-H,C-O and C-O-H vibrations were observed to be shifted in the complex and the IR results are in accordance with those of X-ray spectroscopy.
D-Ribose, Complexation, Neodymium chloride, Crystal structure, FT-IR
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李正名, Hansong Chen, Zhengming Li, * and Yufeng Han
J. Agric. Food Chem. 2000, 48, 5312-5315,-0001,():
-1年11月30日
Some series of 2-alkyl (alkythio)-5-((4-chloro)-3-ethyl-1-methyl-1H-pyrazole-5-yl)-1,3,4-oxadiazoles (thiadiazoles) were prepared as potential fungicides. Their fungicidal activity was evaluated against rice sheath blight, which is a major disease of rice in China. Structure-activity relationships for the screened compounds were evaluated and discussed. It was found that 5-(4-chloro-3-ethyl-1-methyl-1H-pyrazole-5-yl)-1,3,4-thiadiazole-2-thione has the higher fungicidal activity.
Pyrazolyl-1,, 3,, 4-oxadiazole, pyrazoly1-1,, 3,, 4-thiadiazole, fungicide, rice sheath blight, Rhizoctonia solani
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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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【期刊论文】THE DESIGN AND SYNTHESIS OF ALS INHIBITORS FROM PHARMACOPHORE MODELS
李正名, Jie LIU*, Zbengming LI, Elan YAN, Lingxiu WANG, Junpeng CHEN
Bioorganic & Medicinal Chemistry Letters 9(1999)1927-1932,-0001,():
-1年11月30日
In search of new ALS inhibitors without the previous knowledge of receptor crystal structure, DISCO module was appfied to produce 3D-pharmacophore models, which provided information to design novel molecules by 3D-datahase searching. Then a number of molecules were synthesized. Several of them have some ALS inhibitory activities.
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