【摘要】 本文提出影响芳杂环衍生物中环质子化学位移的主要因素是取代基的电子效应及取代基位置.并根据取代基团的内部结构和它所在位置的关系,推导出一套经验公式,定量地预测氮苯类、噻吩类、呋喃类、五元氮芳杂环类和氮杂萘类等化合物的15种类型约300个芳杂环衍生物中700多个环质子的化学位移,与实测值相比,偏离在±0.2ppm内的约占88％,在±0.2～±0.3ppm的约占11％,大于±0.3ppm的<1％.更多还原

【Abstract】 In this paper the substituent eifect on the chemical shifts in ~1H NMR of aromatic heterocyclic compounds have been found to depend mainly on the electronic effect and the positions of the substituents.An empirical formula of wide applicability has been suggested and applied to various types of aromatic heterocyclic compounds, including furan, thiophene, pyrrole, azabenzene and azanaphthalene derivatives, etc. The chemical shifts of more than seven hundred aromatic protons in about three hundred compounds have been calculated. The results indicate that about 88% of the total number of the calculated values shows deviation of ≤±0.2ppm, about 11% with a deviation of ±0.2 to ±0.3ppm and less than 1% with a deviation of greater than ±0.3ppm.更多还原