6-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)hexan-1-ol

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 四氢异喹啉
• 英文名称: 6-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)hexan-1-ol
• 英文别名: 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)hexan-1-ol
• 化学式: C₁₇H₂₇NO₃
• 分子量: 293.406
• InChiKey: MBGSNXPABMGVGU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  21
• 可旋转键数：
  8
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.65
• 拓扑面积：
  41.9
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  6-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)hexan-1-ol 在 potassium carbonate 、 三乙胺 、 sodium iodide 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 8.0h， 生成 1-(6-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)hexyl)-1H-imidazole-2-carbaldehyde
  参考文献：
  名称：

  New efficient imidazolium aldoxime reactivators for nerve agent-inhibited acetylcholinesterase

  摘要：

  Herein, we described a new class of uncharged non-pyridinium reactivators for nerve agent-inhibited acetylcholinesterase (AChE). Based on a dual site binding strategy, we conjugated the imidazolium aldoxime to different peripheral site ligands (PSLs) of AChE through alkyl chains. Compared with the known quaternary pyridinium reactivators, two of the resulting conjugates (7g and 7h) were highlighted to be the first efficient non-pyridinium oxime conjugates exhibiting similar or superior ability to reactivate sarin-, VX- and tabun-inhibited AChE. Moreover, they were more broad-spectrum reactivators. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2014.10.055
• 作为产物：
  描述：

  3,4-二甲氧基苯乙胺 在 potassium carbonate 、 sodium iodide 作用下， 以 甲酸 、 N,N-二甲基甲酰胺 为溶剂， 反应 28.0h， 生成 6-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)hexan-1-ol
  参考文献：
  名称：

  New efficient imidazolium aldoxime reactivators for nerve agent-inhibited acetylcholinesterase

  摘要：

  Herein, we described a new class of uncharged non-pyridinium reactivators for nerve agent-inhibited acetylcholinesterase (AChE). Based on a dual site binding strategy, we conjugated the imidazolium aldoxime to different peripheral site ligands (PSLs) of AChE through alkyl chains. Compared with the known quaternary pyridinium reactivators, two of the resulting conjugates (7g and 7h) were highlighted to be the first efficient non-pyridinium oxime conjugates exhibiting similar or superior ability to reactivate sarin-, VX- and tabun-inhibited AChE. Moreover, they were more broad-spectrum reactivators. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2014.10.055

文献信息

• New efficient imidazolium aldoxime reactivators for nerve agent-inhibited acetylcholinesterase
  作者：Zhao Wei、Yan-qin Liu、Xin-bo Zhou、Yuan Luo、Chun-qian Huang、Yong-an Wang、Zhi-bing Zheng、Song Li

  DOI：10.1016/j.bmcl.2014.10.055

  日期：2014.12

  Herein, we described a new class of uncharged non-pyridinium reactivators for nerve agent-inhibited acetylcholinesterase (AChE). Based on a dual site binding strategy, we conjugated the imidazolium aldoxime to different peripheral site ligands (PSLs) of AChE through alkyl chains. Compared with the known quaternary pyridinium reactivators, two of the resulting conjugates (7g and 7h) were highlighted to be the first efficient non-pyridinium oxime conjugates exhibiting similar or superior ability to reactivate sarin-, VX- and tabun-inhibited AChE. Moreover, they were more broad-spectrum reactivators. (C) 2014 Elsevier Ltd. All rights reserved.