查询词典 tautomer

Each tautomer with different concentration is in acid-base equilibria in the solution at various pH values.

在不同pH值的溶液中，它们具有不同的浓度而处于酸碱平衡。

The results of density functional calculations indicate that the enol form E1 is the most stable tautomer at the ground state.

研究结果表明，醇式异构体E1为2-(2-巯苯基)苯并噁唑的优势构型；在E1向K转变过程中，存在一个较小的能垒；当考虑零点振动能后，逆向能垒消失。

In addition to the blue-shift of the lmax, the emission maximum was also blue-shifted (from 414 to 402 nm for the enol form and from 541 to 519 nm for the keto form) with remarkable emission enhancement of the keto tautomer upon aggregation.

在 blue-shift之外的lmax、发射最大值也blue-shifted(从414到33海里的enol表格好吗从这种keto 519海里的，具有显著的形式)加强keto tautomer排放在集合。

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。

The calculated results shed more light on the water′s influence on the proton transfer and offer a new insight into the structural tautomer interconversion of FM.

溶液状态下的质子转移研究将会对水分子对中心分子的异构化研究提供参考，同时也部分解释了试验中酮式比例高于烯醇式的现象。

In order to investigate the tautomerism of 5-fluorouracil (5-FU) induced by proton transfer, we describe a study of structural tautomer interconversion using density functional theory calculations at B3LYP/6-311++G level of the theory.

采用密度泛函理论B3LYP方法，在6-311++G基组上研究了由质子转移引起的5-氟尿嘧啶(5-Fu)的异构化反应。

As to thymine, the bond energy of the ion with the most stable tautomer of the free nucleic acid base is the weakest among the three tautomer＇ s complexes, and that of the ion with least stable tautomer of the free nucleic acid base is the strongest .

在互变异构体复合物中，键能是依赖于金属离子成键的位置，而总能量取决于全部的原子和它们之间的相对位置，这可能是造成几种互变异构体复合物键能和总能量变化趋势并不一致的原因。

In this organogel structure, the p–p stacking interactions among the HPB moieties, the hydrogen-bonding interactions between the urea moieties, and the van der Waals forces between the long alkyl chains cooperatively stabilized the aggregate structure; these are well-known interactions in gel systems.2a,5 Specifically to clarify the effect of the hydroxyl group in the HPB unit on gelation, we also designed and synthesized reference compound 2, which does not contain an adjacent hydroxyl group and thereby cannot induce its planar keto tautomer upon excitation.

在这个organogel结构、p-p叠加之间的相互作用在HPB根、实验之间的相互作用尿素根之间，范德华力长链烷基之间的合作稳定了合计结构；这些都是著名的交互作用的凝胶 systems.2a明确厘清，羟基的效果集团在HPB装置设计和凝胶，我们也是合成的化合物、参考不包含了邻近的羟基从而无法归纳其平面在keto tautomer激励。

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。

The results obtained form theoretical calculations indicate that the hydroxyl-tautomer predominate in the gas phase or nonpolar solvents, while in solvents of high dielectric constant, the tautomeric equilibria is shift in favor of the oxo-tautomer can be mainly ascribed to the polarization effects.

结果表明，2（1H）-吡啶酮类化合物在极性溶剂中表现出与气相或非极性溶剂中截然不同的的优势结构主要是由于各异构体分子极性上的差异引起的。

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！