| 1086092-43-4

• 分子结构分类: 有机化合物 - 有机杂环化合物
• CAS: 1086092-43-4
• 化学式: C₁₂H₁₈N₁₂O₄
• 分子量: 394.353
• InChiKey: WEJWKVMFNTUVKV-MIRCGDSDSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.35
• 重原子数：
  28.0
• 可旋转键数：
  7.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  253.96
• 氢给体数：
  2.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  在 sodium hydroxide 、 水 、 三甲基膦 作用下， 以 四氢呋喃 为溶剂， 反应 2.0h， 以95%的产率得到(1S,2R,3R,4S,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-(aminomethyl)tetrahydropyran-2-yl]oxy-cyclohexane-1,2-diol
  参考文献：
  名称：

  Structure–toxicity relationship of aminoglycosides: Correlation of 2′-amine basicity with acute toxicity in pseudo-disaccharide scaffolds

  摘要：

  A new pseudo-disaccharide NB23 with a 3',4'-methylidene protection was designed and its properties were evaluated in comparison to other two structurally related pseudo-disaccharides. The basicity of the 2'-amine was found to be well correlated to acute toxicity data in mice: the increase in the basicity is associated with the toxicity increase. Based on these data, a new pseudo-trisaccharide NB45 was constructed. NB45 exhibited significant antibacterial activity while at the same time retained low acute toxicity. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2008.08.053
• 作为产物：
  描述：

  (1S,2R,3R,4S,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-(aminomethyl)tetrahydropyran-2-yl]oxy-cyclohexane-1,2-diol 在 (1S,2R,3R,4S,6R)-4,6-Diamino-3-[(2R,3R,6S)-3-amino-6-(1-amino-ethyl)-tetrahydro-pyran-2-yloxy]-cyclohexane-1,2-diol 、 gentamine C₁ 、 triflic azide 、 copper(II) sulfate 、 三乙胺 作用下， 以 甲醇 、 二氯甲烷 、 水 为溶剂， 反应 18.0h， 以750 mg的产率得到
  参考文献：
  名称：

  Structure–toxicity relationship of aminoglycosides: Correlation of 2′-amine basicity with acute toxicity in pseudo-disaccharide scaffolds

  摘要：

  A new pseudo-disaccharide NB23 with a 3',4'-methylidene protection was designed and its properties were evaluated in comparison to other two structurally related pseudo-disaccharides. The basicity of the 2'-amine was found to be well correlated to acute toxicity data in mice: the increase in the basicity is associated with the toxicity increase. Based on these data, a new pseudo-trisaccharide NB45 was constructed. NB45 exhibited significant antibacterial activity while at the same time retained low acute toxicity. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2008.08.053