N,N'-bisdeoxycholyl-pyridine-2,6-diamine | 911286-25-4

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 类固醇和类固醇衍生物
• 英文名称: N,N'-bisdeoxycholyl-pyridine-2,6-diamine
• 英文别名: (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[6-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]pyridin-2-yl]pentanamide
• CAS: 911286-25-4
• 化学式: C₅₃H₈₃N₃O₆
• 分子量: 858.259
• InChiKey: GFGATPVVKXHRJK-YPZBJBIQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.1
• 重原子数：
  62
• 可旋转键数：
  10
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.87
• 拓扑面积：
  152
• 氢给体数：
  6
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  N,N'-bisdeoxycholyl-pyridine-2,6-diamine 在 potassium carbonate 作用下， 以 氯仿 、 N,N-二甲基甲酰胺 为溶剂， 反应 12.17h， 生成 (1R,4R,5S,7S,8R,9S,12R,13R,27R,28R,31S,32R,33S,35S,36R,39R,40S,43R,59R,62S)-7,33-dihydroxy-8,13,27,32,40,62-hexamethyl-44,47,55,58-tetraoxa-17,23,51,66-tetrazaundecacyclo[57.3.1.118,22.139,43.149,53.04,9.05,62.08,12.028,32.031,36.035,40]hexahexaconta-18(66),19,21,49,51,53(64)-hexaene-16,24,45,48,54,57-hexone
  参考文献：
  名称：

  Synthesis and binding ability of bile acid-based receptors for recognition of flavin analogues

  摘要：

  Novel cholaphanes 6a,b, based on lithocholic and deoxycholic acids, were synthesised through 3a,b by a sequence of reactions involving Cs-salt methodology of macrocyclisation. Cholaphanes 6a,b and acyclic steroidal receptors 3a,b bind flavin analogues via three hydrogen bonds in CHCl3. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2006.06.029
• 作为产物：
  描述：

  去氧胆酸 在 lithium hydroxide 、 氯化亚砜 、 三乙胺 作用下， 以 四氢呋喃 、 水 、 苯 为溶剂， 反应 44.0h， 生成 N,N'-bisdeoxycholyl-pyridine-2,6-diamine
  参考文献：
  名称：

  Synthesis and binding ability of bile acid-based receptors for recognition of flavin analogues

  摘要：

  Novel cholaphanes 6a,b, based on lithocholic and deoxycholic acids, were synthesised through 3a,b by a sequence of reactions involving Cs-salt methodology of macrocyclisation. Cholaphanes 6a,b and acyclic steroidal receptors 3a,b bind flavin analogues via three hydrogen bonds in CHCl3. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2006.06.029