| N-苯基酰胺中羰基17O-NMR化学位移的研究 |
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| 引用本文： | 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 |
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| 作者姓名： | 李利东 李临生 兰云军 |
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| 作者单位： | 陕西科技大学应用,化学研究所,陕西,咸阳,712081;陕西科技大学应用,化学研究所,陕西,咸阳,712081;温州大学浙江省皮革工程重点实验室,浙江,温州,325027;温州大学浙江省皮革工程重点实验室,浙江,温州,325027 |
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| 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：δcal=δ0n+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.
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| 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 |
| 文章编号： | 1000-4556（2005）04-0391-10 |
| 收稿时间： | 2004-12-27 |
| 修稿时间： | 2005-07-08 |
Calculation of 17O-NMR Chemical Shifts of Carbonyl Groups in Substituted N-phenylamides |
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| 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 |
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| Authors: | LI Li-dong LI Lin-sheng LAN Yun-jun |
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| Affiliation: | Institute of Applied Chemistry, Shaanxi University of Science and Technology, Xianyang 712081, China |
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| Abstract: | Based on chemical shift measurements in N-phenylacetamides, N-phenylbenzamides, N-phenyl-o-hydroxybenzamides and methyl N- phenylcarbamates, an equation: δcal=δ0n+C×(Δo+Δm+Δp) 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%). |
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| Keywords: | 17O-NMR |
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