查询词典 tautomeric

It has been shown that tautomerism has a significant effect on the QSAR modelling, and the models obtained from 1H-indazol tautomeric form always represent higher quality than those from 2H-indazol tautomer, which indicates that 1H-indazol tautomer of the indazolyl urea is probably the active form when binding with the TRPV1 channel protein. It has also been demonstrated that the theoretical descriptors derived from electrostatic potentials on molecular surface together with the GETAWAY descriptors can be well used to express the quantitative structure-activity relationship of indazolyl urea TRPV1 channel antagonists.

结果表明：互变异构对QSAR结果具有一定的影响，采用1H-吲唑异构形式得到的模型，在质量上均高于采用2H-吲唑异构体，预示着1H-吲唑异构体更有可能是吲唑脲类分子的活性异构形式；分子表面静电势参数结合GETAWAY参数可以较好地用于描述TRPV1通道拮抗剂分子结构与其活性间的定量关系。

By comparing the ready experimental results with the calculated results obtained at 7 basis sets and 3 theoretical levels, respectively, for the tautomeric form Cytl of cytosine, the relatively accurate B3 LYP/6-311+G(superscript **) theoretical method to study the tautomerism of cytosine was chosen.

分别采用7种基组、3种理论方法对胞嘧啶异构体Cytl的结构进行优化，通过与Cytl的实验结果进行比较，选取了适合研究胞嘧啶分子的B3LYP/6-311+11G方法。

The present invention relates to compounds of formula wherein R is hydrogen, lower alkyl, lower alkoxy, halogen or lower alkyl substituted by halogen; R is hydrogen or halogen; or R and R are together with the carbon atom to which they are attached -CH=CH-CH=CH-; R is hydrogen, lower alkyl, phenyl optionally substituted by halogen, or is hetaryl, optionally substituted by lower alkyl; R is hydrogen, lower alkyl, phenyl, benzyl, lower alkenyl, lower alkoxy, phenyloxy, benzyloxy, S-lower alkyl, halogen, CN, lower alkyl substituted by halogen or O-lower alkyl substituted by halogen; R is hydrogen or lower alkyl, aryl is phenyl or naphthyl; n is 1, 2 or 3; m is 1 or 2; and pharmaceutically acceptable acid addition salts and tautomeric forms thereof.

本发明涉及式化合物及其可药用的酸加成盐和互变异构形式，其中R 1 是氢、低级烷基、低级烷氧基、卤素或被卤素取代的低级烷基；R是氢或卤素；或R 1 和R与它们连接的碳原子一起是-CH＝CH-CH＝CH-；R 2 是氢、低级烷基、任选被卤素取代的苯基或者是任选被低级烷基取代的杂芳基；R 3 是氢、低级烷基、苯基、苄基、低级链烯基、低级烷氧基、苯氧基、苄氧基、S-低级烷基、卤素、CN、被卤素取代的低级烷基或被卤素取代的O-低级烷基；R 4 是氢或低级烷基，芳基是苯基或萘基；n是1、2或3；m是1或2。

The effect of tautomeric isomeride on magnetic interaction was discussed by molecular mechanics and CNDO/2 methods.

本文兼用分子力学和量子化学计算讨论了互变异构体对磁交换作用的的影响。

The result of experiments in the solutions with various pH values suggested that the tautomeric change was reversible.

高分辨NMR的结果说明其强烈的相互作用是存在的。

Presumably these are caused by the existence of tautomeric forms.

这可能是由于这些化合物存在互变异构体所致。

The enthalpic term is dominant in the determination of tautomeric equilibria.

溶剂化自由能与异构体的气相偶极矩存在相关性。

The enthalpic term is dominant in the determination of tautomeric equilibria.

讨论了水溶剂化作用对异构体的能量、电荷分布和偶极矩的影响。

The entropy effect on the Gibbs free energy of 5-fluorouracil and 5-chlorouracil is very small and there is little significance for the tautomeric equilibria.

讨论了水溶剂化作用对异构体的能量、电荷分布和偶极矩的影响。

In the first part, the prototropic hydroxy-oxo tautomerisms of 2 (1H)- pyridones/2-hydorxypyridines, one of the most important model systems in molecular biology, have been investigated with self-consistent reaction field method based on continuum model. The influence of the nature and position of substituent groups, the existence of intramolecular hydrogen bonding and tautomeric competition between 2-hydroxy and 4-hydroxy on the tautomeric equilibria have also been examined.

第一部分，首先从溶剂敏感的异构化性质入手，用基于连续介质的自洽反应场理论方法对一类重要的生化模型体系—2（1H）-吡啶酮／2-羟基吡啶互变异构体系进行了研究，系统地考察了取代基性质、取代基位置、分子内氢键的形成以及互变异构竞争的存在对异构化平衡的影响。

She gently rebuff ed him, but agreed that they could be friends

她婉言拒绝了，但同意作为朋友相处。

If in the penal farm, you were sure to be criticized.

要是在劳改农场，你等着挨绳子吧！