N-苯基酰胺中羰基^(17)O-NMR化学位移的研究  

Calculation of17O-NMR Chemical Shifts of Carbonyl Groups in SubstitutedN-phenylamides

作　　者：李利东[1] 李临生[1] 兰云军[2] 

机构地区：[1]陕西科技大学应用化学研究所,陕西咸阳712081 [2]温州大学浙江省皮革工程重点实验室,浙江温州325027

出　　处：《波谱学杂志》2005年第4期391-400,共10页Chinese Journal of Magnetic Resonance

基　　金：陕西省自然科学基金资助项目(2003B17)

摘　　要：按照N-苯基乙酰胺、N-苯基苯甲酰胺、N-苯基邻羟基苯甲酰胺和N-苯基氨基甲酸甲酯四类化合物,提出了一个计算这四类化合物羰基17O-NMR化学位移的公式:cδal=0δn+C×(Δo+Δm+Δp),通过线性回归法确定了13种取代基参数,经回归检验表明该公式的置信度为99.5%,与实验值的偏差Δδ在3.0以内的羰基17O-NMR化学位移计算值在95%以上.Based on chemical shift measurements in N-phenylacetamides, N-phenylbenzamides, N-phenyl-o-hydroxybenzamides and methyl N-phenylcarbamates, an equation： δcal=δOn＋C×（△o＋△m＋△p） for calculating carbonyl ^17O-NMR chemical shifts of substituted N-phenylamides was formulated. Thirteen substituent parameters were obtained with least-square linear regression. Experimentally measured ^17O chemical shifts of 47 substituted N-phenylamides were used as the test set to examine the accuracy of the calculated results. The confidence limit was found to be 99.5% and the calculating errors for above 95% compounds were less than 3.0 （relative errors 0.3%）.

关 键 词：^17O-NMR 化学位移 取代基效应 回归分析 N-苯基酰胺 N-苯基氨基甲酸甲酯 

分 类 号：O482.53[理学—固体物理]