查询词典 tautomer

However, poly analogs cannot be obtained through the polymerization of the obvious parent molecule, vinyl amine, because vinyl amine is unstable with respect to its imine tautomer, ethylimine.

然而，聚类似物不能获得通过聚合明显的母公司分子，乙烯胺，因为乙烯胺是不稳定与尊重其亚胺互变异构体， ethylimine 。

In the second part, the active tautomer of the HPPD inhibitor, 2-[2-nitro-4--benzoyl]-1,3-cyclohexanedione was studied bythe quantitative structure-activity relationship.

其后，我们利用三维构效关系对HPPD酶的高效抑制剂2-(2-硝基-4-三氟甲基苄基)-环己烷-1，3-二酮的活性结构进行了研究。

The DFT (B3LYP/6-31 + G) method was used to study the relative stabilities and probable proton transfer in isolated and monohydrated 2,4-dithiothymine molecules in gas phase. The effects of water on relative stabilities and the rate of the proton transfer were analysed. The results indicate that only one tautomer for 2,4-dithiothymine can exist in gas phase.

采用密度泛函方法在B3LYP/6-31+G水平上研究了2，4-二硫基胸腺嘧啶孤立分子和水合物的异构体的相对稳定性和可能的质子迁移反应，分析了水分子的参与对 2，4-二硫基胸腺嘧啶异构体的相对稳定性和质子迁移速率的影响。

In these solvents there is an equilibrium for 2-(2-mercaptophenyl)benzoxazole in the ground state between E1 and K, and the equilibrium shifts toward the tautomer K as the polarity of the solvent increases.

在溶液中，随着溶剂极性的增强，醇式异构体E1与K之间的反应平衡向K方向移动，在非极性溶剂环己烷中， E1为优势构型，而在强极性水溶液中， K为优势构型。

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。

The present calculations predict that thioacetic acid mainly exists as a CH3CSH tautomer, and both tautomers predominately adopt syn conformations, which reproduces the experimental observations.

本文计算预测硫代乙酸主要以CH3CSH的形式存在，两种异构体均以顺式构象为优势构象。

The difference in solvent polarity environment between excited state intramolecular charge transfer and proton transfer states leads to a remarkable ESICT/ ESIPT coupled reaction. In polar, aprotic solvents, in contrast to a unique PT tautomer emission observed in 3-hydroxyflavone (3HF), dual emissions are resolved, consisting of ESICT and ESIPT bands.

不同於化合物3-hydroxyflavone只观察到异构物的质子转移萤光放射峰的结果，在极性、非质子酸溶剂里，我们会观察到3-hydroxyflavone衍合物有两个萤光放射峰，是分别经由ESICT与ESIPT两种不同路径个别的贡献。

The B3LYP/6-31G** calculations on the tautomerism of clonidine in an aqueous medium using Onsager solvation theory model have shown that the solvent does not change the relative stability of the individual tautomers of this drug and the neutral molecule of clonidine exists as the more stable imino tautomer in the gas and aqueous phases.

Onsager反应场溶剂模型用于水相的计算。

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，2，6-二巯基嘌吟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。

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！