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

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

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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.

作者 HUANG Li ZHOU Ya-Ju YE De-Yong CHEN Min-Qin

机构地区 School of Pharrnacy Department of Chemistry

出处《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2005年第8期945-951,共7页 结构化学（英文）

关键词 EPOXIDE molecular modeling ^1H NMR STEREOCHEMISTRY epoxide, molecular modeling, ^1H NMR, stereochemistry

分类号 O625.63 [理学—有机化学]

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Chinese Journal of Structural Chemistry

2005年第8期

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

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