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Rapid characterization of chemical constituents in Saniculiphyllum guangxiense by ultra fast liquid chromatography with diode array detection and electrospray ionization tandem mass spectrometry 期刊论文
Authors:  Geng, Chang-An;  Chen, Hao;  Chen, Xing-Long;  Zhang, Xue-Mei;  Lei, Li-Gong;  Chen, Ji-Jun
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Lc-dad/esi-msn  Saniculiphyllum Guangxiense  Cyanogenic Glycosides  Triterpenoids  Phenolic Sulfates  
Molecular docking-based 3D-QSAR studies of pyrrolo[3,4-c]pyrazole derivatives as Aurora-A inhibitors 期刊论文
MOLECULAR SIMULATION, 2011, 卷号: 37, 期号: 1, 页码: 31-42
He, G.; Qiu, M. H.; Li, R.; Song, X. R.; Zheng, X.; Shi, J. Y.; Xu, G. B.; Han, J.; Yu, L. T.; Yang, S. Y.; Chen, L. J.; Wei, Y. Q.
Adobe PDF(551Kb)  |  Favorite  |  View/Download:243/76  |  Submit date:2012/10/12
Pyrrolo[3  4-c]Pyrazole Derivatives  3d-qsar  Molecular Docking  Comfa  Comsia  Kinase Inhibitors  Protein-kinase  Pharmacophore Model  Similarity Indexes  Analysis Comsia  Potent  Identification  Binding  Profile  Comfa  
Multiple hydrogen-bonding interactions between macrocyclic triurea and F(-), Cl(-), Br(-), I(-) and NO(3)(-): a theoretical investigation 期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2011, 卷号: 13, 期号: 16, 页码: 7384-7395
Chen, YS; Pan, XL; Yan, H; Tan, NH
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Selective Anion Complexation  Sulfate-binding Protein  Solvation Free-energy  Ief-pcm Model  Ab-initio  Dissociation-constants  Conformational Control  Successive Residues  Crystal-structures  Monovalent Anions  
Structure Revision of Hassananes with Use of Quantum Mechanical C-13 NMR Chemical Shifts and UV-Vis Absorption Spectra 期刊论文
J. Phy. Chem. A, 2008, 卷号: 112, 期号: 47, 页码: 12132-12139
Yang, J; Huang, SX; Zhao, QS
Adobe PDF(281Kb)  |  Favorite  |  View/Download:313/105  |  Submit date:2011/11/24
Density-functional Theory  Efficient Implementation  Excitation-energies  Natural-products  C-23 Terpenoids  Response Theory  Salvia-apiana  Ab-initio  Skeleton  Stereochemistry  
Theoretical investigation of ion pair S(N)2 reactions of alkali isothiocyanates with alkyl halides. Part 1. Reaction of lithium isothiocyanate and methyl fluoride with inversion mechanism 期刊论文
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2005, 卷号: 101, 期号: 1, 页码: 104-112
Zhu, HJ; Ren, Y; Ren, J; Chu, SY
Adobe PDF(195Kb)  |  Favorite  |  View/Download:374/126  |  Submit date:2012/10/12
Ab Initio  Inversion Mechanism  Isothiocyanate  Reaction Pathway  s(n)2  Thiocyanate  Transition-state Structure  Nucleophilic-substitution Reactions  Retention Mechanisms  Configuration  
Gas-phase non-identity S(N)2 reactions at neutral nitrogen: a hybrid DFT study 期刊论文
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY, 2003, 卷号: 229, 期号: 3, 页码: 199-208
Yang, J; Ren, Y; Zhu, HJ; Chu, SY
Adobe PDF(273Kb)  |  Favorite  |  View/Download:207/92  |  Submit date:2012/10/12
s(n)2 At Neutral Nitrogen  Hybrid Dft Method  Reaction Mechanism  Nucleophilicity  Transition-state Geometries  Nucleophilic-substitution  Methyl Halides  Sn2 Reactions  Anions  Displacement  Barriers