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首页> 外文期刊>Crystal growth & design >Multifacial Recognition in Binary and Ternary Cocrystals from 5-Halouracil and Aminoazine Derivatives
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Multifacial Recognition in Binary and Ternary Cocrystals from 5-Halouracil and Aminoazine Derivatives

机译：来自5-卤素和氨基氮杂衍生物的二元和三元共晶中的多齿识别

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A systematic analysis using single crystal X-ray diffraction was performed to explore the role exerted by potential intercomponent proton-transfer reactions in the supramolecular structures of A-B cocrystals formed by 5-haloderivatives of uracil (A), coupled with 2-aminoadenine simulants (aminoazines, B). Twelve new heterodimers were synthesized in different stoichiometries and cocrystallized by solvent cogrinding followed by solution crystallization. In the binary cocrystals, uracil or 1-methyluracil with halide modification at the 5 position (F, Cl, Br, I) was coupled with amino-aromatic N-heterocycles (melamine, 2,4,6-triaminopyrimidine, 2,6-diaminopyridine) as a multivalent site for pyrimidine nucleobase recognition. The crystallographic analysis showed that, next to the expected neutral three-point hydrogen bonds (TPI), ionized TPI, favored by A - B proton transfer, can be used for WC multifacial recognition. Noteworthy, the formation of the charged TPI, which depends on the acid/base properties of the components, always takes place between the more acidic site of the 5-halonucleobases (N3 atom) and the more basic site (imino N atom) of 2,4,6-triaminopyrimidine or 2,6-diaminopyridine, and melamine recognition unit results in being insufficiently basic to accept a proton. The general ability of pyrimidine nucleobases to provide electron donating groups to halogen bonding has been confirmed in seven cocrystals containing the 5-chloro, 5-bromo, or 5-iododerivatives coupled with melamine or 2,4,6-triaminopyrimidine. Considerations of the relative acidities of coformers A and of the relative basicities of coformers B allowed us to design and characterize by single-crystal X-ray diffraction the first ternary pyrimidine nucleobase-containing cocrystal based on the JANUS-WEDGE concept: the nucleobase-Janus-nucleobase (1:1:1) triad showing a 2,4,6-triamino pyrimidine molecule wedged via neutral and ionized TPI between the 5-fluorouracil/1-methyluracil pair in revers
机译：进行使用单晶X射线衍射的系统分析以探讨通过尿嘧啶（a）的5-卤素（a）形成的5-卤素母植物（A）形成的Ab钴的超分子结构施加的潜在互通的质子转移反应施加的作用，与2- aminoodenIne模拟剂（氨基嗪B）。在不同的化学计量中合成12个新的异二聚体，并通过溶剂Cogrinding通过溶剂结晶，然后通过溶液结晶合成。在二元烯库中，用5位（F，Cl，Br，I）在卤化物改性的尿嘧啶或1-甲基脲与氨基 - 芳族N-杂环（三聚氰胺，2,4,6-三胺嘧啶，2,6-二氨基吡啶）作为嘧啶核杂物酶识别的多价位位。结晶分析表明，在预期的中性三点氢键（TPI）旁边，由A - ＆GT青睐的离子化TPI; B质子转移，可用于WC多齿识别。值得注意的是，相应的TPI的形成，这取决于组分的酸/基础性质，总是在5-卤代蛋白酶（N3原子）的酸性位点和2的碱性位点（Imino N原子）之间进行2 ，4,6-三胺嘧啶或2,6-二氨基吡啶和三聚氰胺识别单元导致不充分的基础接受质子。在含有5-氯，5-溴或5-碘丙酮的七个甲基烯酮中证实了嘧啶核碱基向卤素键提供给卤素键的一般能力。 Coformers A和Coformers的相对碱性的相对酸性的考虑允许我们通过基于Janus-Wedge概念的单晶X射线衍射第一三元嘧啶核酸酶的Cocrystal设计和表征第一三元嘧啶核酸酶的Cocrystal：Nucleobase-Janus - 核酸酶（1：1：1）三合会显示在REVERS中5-氟尿嘧啶/ 1-甲基脲对之间通过中性和离子化TPI楔入的2,4,6-三氨基嘧啶分子

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