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首页> 外文期刊>Acta Crystallographica Section E: Crystallographic Communications >Novel GluN2B selective NMDA receptor antagonists: relative configuration of 7-meth­oxy-2-methyl-2,3,4,5-tetra­hydro-1H-3-benzazepin-1-ols
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Novel GluN2B selective NMDA receptor antagonists: relative configuration of 7-meth­oxy-2-methyl-2,3,4,5-tetra­hydro-1H-3-benzazepin-1-ols

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

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The title compounds, C22H29NO2 (3) and C22H29NO2 (4) [systematic names: (1S*,2R*)-7-meth­oxy-2-methyl-3-(4-phenyl­but­yl)-2,3,4,5-tetra­hydro-1H-3-benzazepin-1-ol and (1R*,2R*)-7-meth­oxy-2-methyl-3-(4-phenyl­but­yl)-2,3,4,5-tetra­hydro-1H-3-benzazepin-1-ol, are diastereomers with the relative configuration of the adjacent hydroxyl and methyl groups at the seven-membered azepine ring being trans in (3) and cis in (4). In the crystals the orientation of these groups is −anti-periplanar (3) and +syn-clinal (4). In both cases, the crystals studied proved to be of a racemic mixture, with relative configurations (R*,S*)-3 and (R*,R*)-4. In both compounds, the seven-membered azepine ring has a chair-like conformation, and the 4-phenyl­butyl side chain adopts a extended conformation in (R*,S*)-3, but a twisted conformation in (R*,R*)-4. In the crystal of (S*,R*)-3, mol­ecules are linked via C—H⋯O hydrogen bonds, forming slabs parallel to the ac plane. In the crystal of (R*,R*)-4, mol­ecules are linked via O—H⋯N hydrogen bonds, forming chains propagating along the c-axis direction. The chains are linked by C—H⋯O hydrogen bonds, forming slabs parallel to the ac plane.
机译：标题化合物C22H29NO2（3）和C22H29NO2（4）[系统名称：（1S *，2R *）-7-甲氧基-2-甲基-3-（4-苯基丁基）-2,3,4,5-四氢-1H-3-benzazepin-1-ol和（1R *，2R *）-7-甲氧基-2-甲基-3-（4-苯基丁基）-2,3,4,5-四氢-1H-3-benzazepin -1-ol是非对映异构体，在（3）中的七元氮杂环上相邻羟基和甲基的相对构型为反式，在（4）中为顺式。在晶体中，这些基团的取向为-反平面（3）和+正斜面（4）。在这两种情况下，所研究的晶体均证明是外消旋混合物，具有相对构型（R *，S *）-3和（R *，R *）-4。在这两种化合物中，七元氮杂环丁烷环具有椅状构象，而4-苯基丁基侧链在（R *，S *）-3中具有延伸构象，而在（R *，R *）中具有扭曲构象）-4。在（S *，R *）-3的晶体中，分子通过CHHO氢键连接，形成平行于ac平面的平板。在（R *，R *）-4的晶体中，分子通过OH = N的氢键连接，形成沿c轴方向传播的链。链通过CHHO氢键连接，形成平行于ac平面的平板。

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