benzyl N-[(1S,2R,3R,4S,5R)-2-[(2R,3R,4R,5S,6R)-6-(azidomethyl)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]cyclohexyl]carbamate | 940286-16-8

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: benzyl N-[(1S,2R,3R,4S,5R)-2-[(2R,3R,4R,5S,6R)-6-(azidomethyl)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]cyclohexyl]carbamate
• CAS: 940286-16-8
• 化学式: C₆₇H₈₁N₉O₂₅
• 分子量: 1412.43
• InChiKey: NVHNOOXKOJKMAJ-DUPNOUQLSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  101
• 可旋转键数：
  34
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  452
• 氢给体数：
  14
• 氢受体数：
  27

反应信息

• 作为反应物：
  描述：

  benzyl N-[(1S,2R,3R,4S,5R)-2-[(2R,3R,4R,5S,6R)-6-(azidomethyl)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]cyclohexyl]carbamate 在 水 、 三甲基膦 作用下， 以 四氢呋喃 为溶剂， 反应 14.0h， 生成
  参考文献：
  名称：

  WO2007/64954

  摘要：

  公开号：
• 作为产物：
  描述：

  [(2R,3R,4R,5S)-4-acetyloxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-6-[(2R,3R,4R,5R,6R)-4-acetyloxy-6-(azidomethyl)-5-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-[[(2S)-2-acetyloxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-5-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3-[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate 在 甲醇 、 sodium 作用下， 反应 12.0h， 以66%的产率得到benzyl N-[(1S,2R,3R,4S,5R)-2-[(2R,3R,4R,5S,6R)-6-(azidomethyl)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]cyclohexyl]carbamate
  参考文献：
  名称：

  WO2007/64954

  摘要：

  公开号：

文献信息

• ANTIBACTERIAL 4,5-SUBSTITUTED AMINOGLYCOSIDE ANALOGS HAVING MULTIPLE SUBSTITUENTS
  申请人：Swayze Eric E.

  公开号：US20080293649A1

  公开（公告）日：2008-11-27

  The present invention is directed to analogs of aminoglycoside compounds as well as their preparation and use as prophylactic or therapeutics against microbial infection.
• US7893039B2
  申请人：——

  公开号：US7893039B2

  公开（公告）日：2011-02-22
• [EN] ANTIBACTERIAL 4,5-SUBSTITUTED AMINOGLYCOSIDE ANALOGS HAVING MULTIPLE SUBSTITUENTS<br/>[FR] ANALOGUES D'AMINOGLYCOSIDE 4,5-SUBSTITUÉS ANTIBACTÉRIENS COMPORTANT PLUSIEURS SUBSTITUANTS
  申请人：ISIS PHARMACEUTICALS INC

  公开号：WO2007064954A2

  公开（公告）日：2007-06-07

  [EN] The present invention is directed to analogs of aminoglycoside compounds as well as their preparation and use as prophylactic or therapeutics against microbial infection.
  [FR] L'invention concerne des analogues de composés aminoglycoside, ainsi que leur préparation et leur utilisation en tant qu'agents destinés à prévenir ou traiter une infection microbienne.