解决方案中的法维皮拉维尔及其结构类型的结构灵活性:实验和计算洞察力
Tatiana P Gerasimova1, Almaz A Zagidullin1, Anastasiia N Nikolaeva1
1Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Centre of RAS, Arbuzov St. 8, 420088 Kazan, Russia. skatsyuba@yahoo.com.
Organic & biomolecular chemistry
|April 16, 2024
概括
这项研究表明,溶剂和替代剂会影响pyrazine carboxamides中的keto-enol tautomerism和deprotonation. 这些因素决定了溶液中,和阳离子形式的流行程度.
科学领域:
- 物理化学 物理化学
- 有机化学 有机化学
- 计算化学计算化学
背景情况:
- 皮拉碳胺在溶液中表现出复杂的结构灵活性.
- 了解 tautomerism 和deprotonation 对于药物设计至关重要.
研究的目的:
- 为了研究6-R-3-hydroxy-2-pyrazine carboxamides的醇复合和脱.
- 确定溶剂和6R替代剂对这些转换的影响.
主要方法:
- 结合紫外线光谱和量子化学计算.
- 分析各种溶剂 (DCE,水,DMF) 中的复合体形式和离子物种.
主要成果:
- 溶剂和6R替代剂显著影响着体和离子的丰度.
- 阴离子在DCE中不存在,但在水和DMF中形成,随着R = H < F < NO2而增加.
- 水稳定形式和阴离子;DMF有助于去质子化;DCE有利于以 tautomers.
结论:
- 溶剂极性和替代剂效应之间的相互作用决定了pyrazine carboxamides的溶液行为.
- 费维皮拉维尔 (R=F) 存在于水中,既是基托 tautomer,也是阴离子.
- 计算预测与实验发现保持一致,验证了研究方法.
相关概念视频
Viral Structure
62.2K
Viruses are extraordinarily diverse in shape and size, but they all have several structural features in common. All viruses have a core that contains a DNA- or RNA-based genome. The core is surrounded by a protective coat of proteins called the capsid. The capsid is composed of subunits called capsomeres. The capsid and genome-containing core are together known as the nucleocapsid.
62.2K
Factors Affecting Dissolution: Polymorphism, Amorphism and Pseudopolymorphism
301
Polymorphism refers to the existence of a drug substance in multiple crystalline forms, known as polymorphs. Recently, this term has been expanded to include solvates (forms containing a solvent), amorphous forms (non-crystalline forms), and desolvated solvates (forms from which the solvent has been removed).
Some polymorphic crystals possess lower aqueous solubility than their amorphous counterparts, leading to incomplete absorption. For instance, the oral suspension of Chloramphenicol, which...
Some polymorphic crystals possess lower aqueous solubility than their amorphous counterparts, leading to incomplete absorption. For instance, the oral suspension of Chloramphenicol, which...
301
¹H NMR of Conformationally Flexible Molecules: Variable-Temperature NMR
1.1K
The axial and equatorial protons in cyclohexane can be distinguished by performing a variable-temperature NMR experiment. In this process, except for one proton, the remaining eleven protons are replaced by deuterium. The deuterium substitution avoids the possible peak splitting caused by the spin-spin coupling between the adjacent protons. The remaining proton flips between the axial and equatorial positions.
1.1K


