((4aR,6S,7R,8R,8aS)-8-Hydroxy-6-{2-hydroxy-3-[methyl-(6-methylamino-hexyl)-amino]-propoxy}-2,2-dimethyl-hexahydro-pyrano[3,2-d][1,3]dioxin-7-yl)-carbamic acid tert-butyl ester | 640749-08-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡喃二恶英
• 英文名称: ((4aR,6S,7R,8R,8aS)-8-Hydroxy-6-{2-hydroxy-3-[methyl-(6-methylamino-hexyl)-amino]-propoxy}-2,2-dimethyl-hexahydro-pyrano[3,2-d][1,3]dioxin-7-yl)-carbamic acid tert-butyl ester
• CAS: 640749-08-2
• 化学式: C₂₅H₄₉N₃O₈
• 分子量: 519.679
• InChiKey: VEMODHBWNLEBGB-LTOWJXQQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.21
• 重原子数：
  36.0
• 可旋转键数：
  13.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.96
• 拓扑面积：
  130.98
• 氢给体数：
  4.0
• 氢受体数：
  10.0

反应信息

• 作为反应物：
  描述：

  ((4aR,6S,7R,8R,8aS)-8-Hydroxy-6-{2-hydroxy-3-[methyl-(6-methylamino-hexyl)-amino]-propoxy}-2,2-dimethyl-hexahydro-pyrano[3,2-d][1,3]dioxin-7-yl)-carbamic acid tert-butyl ester 在 盐酸 作用下， 以 甲醇 、 乙醇 为溶剂， 生成 (2R,3S,4R,5R,6S)-5-amino-6-[3-[6-[[3-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxypropyl]-methylamino]hexyl-methylamino]-2-hydroxypropoxy]-2-(hydroxymethyl)oxane-3,4-diol
  参考文献：
  名称：

  Synthesis of linked carbohydrates and evaluation of Their binding for 16S RNA by mass spectrometry

  摘要：

  A library of linked molecules were synthesized from the common sugar moieties existing in the natural amino glycosides. These linked molecules were screened against bacterial 16S RNA for their binding affinity using a mass spectrometry-based technology. Some of these compounds exhibited low micromolar affinity and could serve as leads for further development as antibacterial agents. (C) 2003 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2003.09.005
• 作为产物：
  描述：

  烯丙基 2-乙酰氨基-2-脱氧-alpha-D-吡喃葡萄糖苷 在 calcium hydroxide 、 sodium hydroxide 、 4-甲基苯磺酸吡啶 、 碳酸氢钠 、 间氯过氧苯甲酸 作用下， 以 1,4-二氧六环 、 乙醇 为溶剂， 生成 ((4aR,6S,7R,8R,8aS)-8-Hydroxy-6-{2-hydroxy-3-[methyl-(6-methylamino-hexyl)-amino]-propoxy}-2,2-dimethyl-hexahydro-pyrano[3,2-d][1,3]dioxin-7-yl)-carbamic acid tert-butyl ester
  参考文献：
  名称：

  Synthesis of linked carbohydrates and evaluation of Their binding for 16S RNA by mass spectrometry

  摘要：

  A library of linked molecules were synthesized from the common sugar moieties existing in the natural amino glycosides. These linked molecules were screened against bacterial 16S RNA for their binding affinity using a mass spectrometry-based technology. Some of these compounds exhibited low micromolar affinity and could serve as leads for further development as antibacterial agents. (C) 2003 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2003.09.005