N,N'-bis(3α,12α-O-diformyldeoxycholyl)-pyridine-2,6-diamine | 911286-24-3

• 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'-bis(3α,12α-O-diformyldeoxycholyl)-pyridine-2,6-diamine
• 英文别名: [(3R,5R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-[[6-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-diformyloxy-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]amino]-5-oxopentan-2-yl]-12-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate
• CAS: 911286-24-3
• 化学式: C₅₇H₈₃N₃O₁₀
• 分子量: 970.3
• InChiKey: AOMUTCYRDOYHOV-RRUDDSENSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  12.5
• 重原子数：
  70
• 可旋转键数：
  18
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.81
• 拓扑面积：
  176
• 氢给体数：
  2
• 氢受体数：
  11

反应信息

• 作为反应物：
  描述：

  N,N'-bis(3α,12α-O-diformyldeoxycholyl)-pyridine-2,6-diamine 在 lithium hydroxide 、 potassium carbonate 作用下， 以 四氢呋喃 、 氯仿 、 水 为溶剂， 反应 24.17h， 生成 N,N'-bis(3α-O-bromoacetyldeoxycholyl)-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
• 作为产物：
  描述：

  去氧胆酸 在 氯化亚砜 、 三乙胺 作用下， 以 四氢呋喃 、 苯 为溶剂， 反应 20.0h， 生成 N,N'-bis(3α,12α-O-diformyldeoxycholyl)-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

文献信息

• Recognition Properties of Flavin Analogues with Bile Acid-Based Receptors: Role of Steric Effects in Hydrogen Bond Based Molecular Recognition
  作者：Prosenjit Chattopadhyay、Rekha Nagpal、Pramod S. Pandey

  DOI：10.1071/ch07342

  日期：——

  The recognition properties of 7,8-dimethyl flavin analogues by bile acid-based receptors that contain 2,6-diaminopyridine and the dioctylamide of 2,6-diaminopyridine in CHCl3 were determined. The results show that the bile acid-based receptors bind 7,8-dimethyl flavin analogues less effectively as compared to 7,8-unsubstituted flavins reported earlier, which is contrary to the known fact that the association

  测定了含有 2,6-二氨基吡啶的胆汁酸受体和 2,6-二氨基吡啶在 CHCl3 中的二辛酰胺对 7,8-二甲基黄素类似物的识别特性。结果表明，与早先报道的 7,8-未取代的黄素相比，基于胆汁酸的受体结合 7,8-二甲基黄素类似物的效率较低，这与已知的事实相反，即缔合常数随着供电子能力的增加而增加黄素类似物 7 位和 8 位的取代基。
• Synthesis and binding ability of bile acid-based receptors for recognition of flavin analogues
  作者：Prosenjit Chattopadhyay、Pramod S. Pandey

  DOI：10.1016/j.tet.2006.06.029

  日期：2006.9

  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.