Study on the synthesis, characterization and quantum chemistry of carbonic anhydrase active site model compounds {η^3-HB(3-Phpz)3ZnX} (X=Cl^-, Br^-, I^-, NO3^-)

Acta Chimica Sinica ›› 1997, Vol. 55 ›› Issue (3): 209-214. Next Articles

Original Articles

碳酸酐酶活性部位模型化合物{η^3-HB(3-Phpz)3ZnX}(X=Cl^-, Br^-, I^-, NO3^-)的合成、表征及量子化学研究

杨科武;殷元骐;王永珍;黄仲贤

复旦大学化学系;中国科学院兰州化学物理研究所

发布日期:1997-03-15

Study on the synthesis, characterization and quantum chemistry of carbonic anhydrase active site model compounds {η^3-HB(3-Phpz)3ZnX} (X=Cl^-, Br^-, I^-, NO3^-)

YANG KEWU;YIN YUANQI;WANG YONGZHEN;HUANG ZHONGXIAN

Published:1997-03-15

Abstract

The active site model compounds [η^3-HB(3-Phpz)3ZnX][X=Cl^-(1), Br^-(2), I^-(3), NO3^-(4)] of the carbonic anhydrase have been prepared and characterized by elemental analysis, IR, ^1H NMR spectrum. The molecular orbital, bood grade and the atomic charge of the model compound 2 as well as the model [η^3-HB(3-Phpz)3ZnOH] were calculated by DV-Xα method. According to the calculated results the active atoms and active groups in model compounds are discussed.

Key words: PYRAZOLE P, INFRARED SPECTROPHOTOMETRY, ELEMENTAL ANALYSIS, CRYSTAL STRUCTURE, QUANTUM CHEMISTRY, PROTON MAGNETIC RESONANCE SPECTROMETRY, CARBONIC ANHYDRASE, MODEL COMPOUND

CLC Number:

O641

Cite this article

YANG KEWU;YIN YUANQI;WANG YONGZHEN;HUANG ZHONGXIAN. Study on the synthesis, characterization and quantum chemistry of carbonic anhydrase active site model compounds {η^3-HB(3-Phpz)3ZnX} (X=Cl^-, Br^-, I^-, NO3^-)[J]. Acta Chimica Sinica, 1997, 55(3): 209-214.

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碳酸酐酶活性部位模型化合物{η^3-HB(3-Phpz)3ZnX}(X=Cl^-, Br^-, I^-, NO3^-)的合成、表征及量子化学研究

Study on the synthesis, characterization and quantum chemistry of carbonic anhydrase active site model compounds {η^3-HB(3-Phpz)3ZnX} (X=Cl^-, Br^-, I^-, NO3^-)

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