Assignment of cis-Epoxides and Crystal Structure of cis-4-Nitro-N-(7-oxabicyclo[4.1.0]hept-2-yl)benzamide  

作　　者：HUANG Li ZHOU Ya-Ju YE De-Yong CHEN Min-Qin 

机构地区：[1]School of Pharrnacy, Fudan University, China,Shanghai 200032 [2]Department of Chemistry, Fudan University, China,Shanghai 200433

出　　处：《Chinese Journal of Structural Chemistry》2005年第8期945-951,共7页结构化学（英文）

摘　　要：The conformations and relative configurations of four epoxides of α-amido cyclohexenes have been determined by the combination of molecular modeling and NMR decoupling technique, cis-Epoxides were deduced from the vicinal coupling constants calculated from the torsional angles H（1）-C（1）-C（2）-H（2） in modeling models by means of Karplus equation and observed by decoupling technique. The crystal structure of cis-4-nitro-N-（7-oxabicyclo[4.1.0]hept-2-yl）benzamide further confirms this assignment.The conformations and relative configurations of four epoxides of α-amido cyclohexenes have been determined by the combination of molecular modeling and NMR decoupling technique, cis-Epoxides were deduced from the vicinal coupling constants calculated from the torsional angles H（1）-C（1）-C（2）-H（2） in modeling models by means of Karplus equation and observed by decoupling technique. The crystal structure of cis-4-nitro-N-（7-oxabicyclo[4.1.0]hept-2-yl）benzamide further confirms this assignment.

关 键 词：EPOXIDE molecular modeling  ^1H NMR STEREOCHEMISTRY 

分 类 号：O625.63[理学—有机化学]