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首页> 外文期刊>Bulletin of the Chemical Society of Japan >Structures of the Small-Molecule Bc1-2 Inhibitor (BH3I-2) and Its Related Simple Model in Protonated and Deprotonated Forms
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Structures of the Small-Molecule Bc1-2 Inhibitor (BH3I-2) and Its Related Simple Model in Protonated and Deprotonated Forms

机译：质子化和去质子化形式的小分子Bc1-2抑制剂（BH3I-2）的结构及其相关的简单模型

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摘要

3-Bromo-5-chloro-N-(2-chlorophenyl)-2-hydroxybenzamide (BCNCPB-OH) was synthesized as a model compound of the small-molecule Bcl-2 inhibitor (BH3I-2) and characterized by ~1H NMR and IR measurements.The structures of BCNCPB-OH and its deprotonated form (BCNCPB-O-NEt_4) were determined by X-ray analysis.BCNCPB-OH has an intramolecular OH...O=C hydrogen bond and BCNCPB-O-NEt_4 has an intramolecular NH...O(oxyanion) hydrogen bond in the solid and solution states.The solution structures of protonated and deprotonated BH3I-2' (BH3I-2 analogue) were determined by ~1H NMR,NOESY,and IR measurements.They have similar conformations to those of the corresponding model compounds.A pK_a value of BCNCPB-OH of 5.1 is considered a very low value for phenol derivatives,suggesting the possibility that BH3I-2 binds to protein in the deprotonated form having an intramolecular NH...O(oxyanion) hydrogen bond.
机译：合成了3-Bromo-5-chloro-N-（2-氯苯基）-2-羟基苯甲酰胺（BCNCPB-OH）作为小分子Bcl-2抑制剂（BH3I-2）的模型化合物，并通过〜1H NMR进行了表征通过X射线分析确定BCNCPB-OH的结构及其去质子化形式（BCNCPB-O-NEt_4）.BCNCPB-OH具有分子内OH ... O = C氢键和BCNCPB-O-NEt_4在固相和溶液状态下具有分子内的NH ... O（氧阴离子）氢键。通过〜1H NMR，NOESY和IR测量确定质子化和去质子化的BH3I-2'（BH3I-2类似物）的溶液结构。它们具有与相应模型化合物相似的构象。BCNCPB-OH的pK_a值为5.1被认为是酚衍生物的非常低的值，这表明BH3I-2可能以具有分子内NH的去质子化形式与蛋白质结合。 ..O（氧阴离子）氢键。

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