N-苯基酰胺中羰基17O-NMR 化学位移的研究

波谱学杂志 ›› 2005, Vol. 22 ›› Issue (4): 391-400.

N-苯基酰胺中羰基¹⁷O-NMR 化学位移的研究

陕西科技大学应用化学研究所，陕西咸阳 712081

收稿日期:2004-12-27 修回日期:2005-07-08 出版日期:2005-12-05 发布日期:2005-12-05
基金资助:
陕西省自然科学基金资助项目（2003B17）.

Calculation of ¹⁷O-NMR Chemical Shifts of Carbonyl Groups in Substituted N-phenylamides

Institute of Applied Chemistry, Shaanxi University of Science and Technology, Xianyang 712081, China

Received:2004-12-27 Revised:2005-07-08 Online:2005-12-05 Published:2005-12-05
Supported by:
陕西省自然科学基金资助项目（2003B17）.

摘要/Abstract

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：δ_cal=δ_0n+C×(Δ_o+Δ_m+Δ_p)，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.

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

Abstract:

Based on chemical shift measurements in N-phenylacetamides, N-phenylbenzamides, N-phenyl-o-hydroxybenzamides and methyl N-phenylcarbamates, an equation: δ_cal=δ_0n+C×(Δ_o+Δ_m+Δ_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%).

Key words: ¹⁷O-NMR, chemical shift, substituent effect, regression analysis, N-phenylamide, methyl N-phenylcarbamates

中图分类号:

O482.53

李利东, 李临生, 兰云军. N-苯基酰胺中羰基¹⁷O-NMR 化学位移的研究[J]. 波谱学杂志, 2005, 22(4): 391-400.

LI Li-Dong, LI Lin-Sheng, LAN Yun-Jun. Calculation of ¹⁷O-NMR Chemical Shifts of Carbonyl Groups in Substituted N-phenylamides[J]. Chinese Journal of Magnetic Resonance, 2005, 22(4): 391-400.

参考文献

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N-苯基酰胺中羰基¹⁷O-NMR 化学位移的研究

Calculation of ¹⁷O-NMR Chemical Shifts of Carbonyl Groups in Substituted N-phenylamides

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