tautomers
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These results show that the dual fluorescence of 4-AHBO (5-AHBO) is produced by its different tautomers, hut not by the same isomer: the long wavelength emission is from the keto tautomer, and the short wavelength band is produced by four kinds of enol isomers.
结果表明,4-AHBO(5-AHBO)的双荧光不是由同一种异构体发射的,而是来源于不同异构体的发射:长波区的荧光由酮式构型发射,短波区的发射则可能由四种醇式异构体共同产生。
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By studying the absorption spectra, we have verified the existence of various tautomers of sodium fluorescein in ethanol solution.
通过对其吸收光谱的研究,证明荧光素钠在乙醇溶液中存在多种互变异构体。
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The results showed that the dithione R is the most stable tautomer of all the tautomers in the form of isolated or hydrated isomers.
计算结果表明, 2,6-二巯基嘌呤无论是孤立分子还是一水合物,其二硫酮式R是最稳定异构体。
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Based on the fact that the stable tautomer of NTBC by calculation is different from that from X-ray experiment, the quantitative structure-activity relationship (Comparative Molecular Field Analysis, CoMFA and Comparative Molecular Similarity Index, CoMSIA) were studied on the five possible active tautomers in order to conjecture the structure of NTBC binding with HPPD.
基于理论计算得到的NTBC的稳定异构体结构与实验观测结构不一致的事实,利用比较分子力场和比较分子相似性指数的分析方法对NTBC可能存在的五种活性结构分别进行了三维构效分析,最终由CoMFA分析得到的最佳模型所对应的NTBC的活性结构与动力学实验推测的结合模式相吻合。
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The ground-state structures of 8 tautomers of cytosine were fully optimized at B3LYP/6-311+G(superscript **) level, and the tautomerism of 6 relatively stable tautomers of cytosine was studied.
用该方法对胞嘧啶分子的8种异构体构型进行了充分优化,研究了其中能量较低的6种胞嘧啶异构体的互变异构化过程。
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