Crystal structure of (1S*,2R*)-7-benz­yloxy-2-methyl-3-tosyl-2,3,4,5-tetra­hydro-1H-3-benz­azepin-1-ol: elucidation of the relative configuration of potent allosteric GluN2B selective NMDA receptor antagonists

Tewes B.; Frehland B.; Fr#246; hlich R.; W#252; nsch B.

首页> 外文期刊>Acta Crystallographica Section E: Crystallographic Communications >Crystal structure of (1S*,2R*)-7-benzyloxy-2-methyl-3-tosyl-2,3,4,5-tetrahydro-1H-3-benzazepin-1-ol: elucidation of the relative configuration of potent allosteric GluN2B selective NMDA receptor antagonists

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Crystal structure of (1S,2R)-7-benzyloxy-2-methyl-3-tosyl-2,3,4,5-tetrahydro-1H-3-benzazepin-1-ol: elucidation of the relative configuration of potent allosteric GluN2B selective NMDA receptor antagonists

机译：（1S *，2R *）-7-苄氧基-2-甲基-3-甲苯磺酰基-2,3,4,5-四氢-1H-3-苯并ze庚因-1-醇的晶体结构：有效位点的相对构型的阐明变构GluN2B选择性NMDA受体拮抗剂

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In the title compound, C25H27NO4S, which crystallized as a racemate, the relative configuration of the adjacent OH and CH3 groups on the azepine ring is trans. The seven-membered azepin ring has a chair-like conformation. The planar aromatic rings of the benzyl and tosylate moiety are inclined to the planar 3-benzazepine ring by 78.39 (15) and 77.03 (14)°, respectively, and to each another by 13.82 (15)°. In the crystal, molecules are linked via O—H⋯O and C—H⋯O hydrogen bonds, forming double-stranded chains along the a-axis direction. The chains are linked via C—H⋯π interactions, forming a three-dimensional architecture.

机译：在结晶为外消旋体的标题化合物C25H27NO4S中，氮杂环丁烷环上相邻的OH和CH3基团的相对构型是反式的。七元a环具有椅子样的构型。苄基和甲苯磺酸酯部分的平面芳环分别相对于平面3-苯并ze庚因环倾斜78.39（15）和77.03（14）°，彼此倾斜13.82（15）°。在晶体中，分子通过OH = CH和CH = OH氢键连接，沿a轴方向形成双链。链通过CH键相互作用，形成三维结构。

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《Acta Crystallographica Section E: Crystallographic Communications》 |2016年第5期|共4页
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Tewes B.; Frehland B.; Fr#246; hlich R.; W#252; nsch B.;
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1. Crystal structure of (1S*,2R*)-7-benzyloxy-2-methyl-3-tosyl-2,3,4,5-tetrahydro-1H-3-benzazepin-1-ol: elucidation of the relative configuration of potent allosteric GluN2B selective NMDA receptor antagonists [J] . Tewes B., Frehland B., Fr#246, Acta Crystallographica Section E: Crystallographic Communications . 2016,第5期

机译：（1S *，2R *）-7-苄氧基-2-甲基-3-甲苯磺酰基-2,3,4,5-四氢-1H-3-苯并ze庚因-1-醇的晶体结构：有效位点的相对构型的阐明变构GluN2B选择性NMDA受体拮抗剂
2. Novel GluN2B selective NMDA receptor antagonists: relative configuration of 7-methoxy-2-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-1-ols [J] . Tewes B., Frehland B., Fr#246, Acta Crystallographica Section E: Crystallographic Communications . 2016,第5期

机译：新型GluN2B选择性NMDA受体拮抗剂：7-甲氧基-2-甲基-2,3,4,5-四氢-1H-3-苯并ze庚-1-醇的相对构型
3. Synthesis of (1S,2R)-1-phenyl-2-[(S)-1-aminoalkyl]-N,N-diethylcyclopropanecarboxamides as novel NMDA receptor antagonists having a unique NMDA receptor subtype selectivity [J] . Yuji Kazuta Ryuichi Tsujita Shigeo Uchino Noriko Kamiyama Daisuke Mochizuki Kanako Yamashita Yutaka Ohmori Akitake Yamashita Tamotsu Yamamoto Shinich Kohsaka Akira Matsuda and Satoshi Shuto Journal of the Chemical Society, Perkin Transactions 1 . 2002,第9期

机译：（1S，2R）-1-苯基-2-[（S）-1-氨基烷基] -N，N-二乙基环丙烷甲酰胺的合成作为具有独特NMDA受体亚型选择性的新型NMDA受体拮抗剂
4. Crystal structure of (1S*2R*)-7-benzyloxy-2-methyl-3-tosyl-2345-tetrahydro-1H-3-benzazepin-1-ol: elucidation of the relative configuration of potent allosteric GluN2B selective NMDA receptor antagonists [O] . Bastian Tewes, Bastian Frehland, Roland Fröhlich, 2016

机译：（1S *2R *）-7-苄氧基-2-甲基-3-甲苯磺酰基-2345-四氢-1H-3-苯并ze庚因-1-醇的晶体结构：有效位点的相对构型的阐明变构GluN2B选择性NMDA受体拮抗剂
5. Crystal structure of (1S*,2R*)-7-benzyloxy-2-methyl-3-tosyl-2,3,4,5-tetrahydro-1H-3-benzazepin-1-ol: elucidation of the relative configuration of potent allosteric GluN2B selective NMDA receptor antagonists [O] . Bastian Tewes, Bastian Frehland, Roland Fröhlich, 2016

机译：（1s *，2R *） - 7-苄氧基-2-甲基-3-甲苯磺酰基-2,3,4,5-四氢-1H-3-苯并吖庚因-1-醇的晶体结构：阐明有效的相对构型变构GluN2B选择性NmDa受体拮抗剂

Crystal structure of (1S*,2R*)-7-benz­yloxy-2-methyl-3-tosyl-2,3,4,5-tetra­hydro-1H-3-benz­azepin-1-ol: elucidation of the relative configuration of potent allosteric GluN2B selective NMDA receptor antagonists

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Crystal structure of (1S,2R)-7-benzyloxy-2-methyl-3-tosyl-2,3,4,5-tetrahydro-1H-3-benzazepin-1-ol: elucidation of the relative configuration of potent allosteric GluN2B selective NMDA receptor antagonists