(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-5,10-bis(aminomethyl)-15,20,25,30-tetrakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol | 524674-78-0

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-5,10-bis(aminomethyl)-15,20,25,30-tetrakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol
• CAS: 524674-78-0
• 化学式: C₃₆H₆₂N₂O₂₈
• 分子量: 970.885
• InChiKey: OHICBNPDEVPAHR-RWMJIURBSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -13.4
• 重原子数：
  66
• 可旋转键数：
  6
• 环数：
  22.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  487
• 氢给体数：
  18
• 氢受体数：
  30

反应信息

• 作为反应物：
  描述：

  (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-5,10-bis(aminomethyl)-15,20,25,30-tetrakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol 、 对硝基苯甲酸 在 1-羟基苯并三唑 、 N,N'-二环己基碳二亚胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 4.0h， 生成 N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-15,20,25,30-tetrakis(hydroxymethyl)-10-[[(4-nitrobenzoyl)amino]methyl]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-4-nitrobenzamide
  参考文献：
  名称：

  An efficient strategy for the modification of α-cyclodextrin: direct conversion of one or two adjacent 6-OHs to phthalimides

  摘要：

  alpha-Cyclodextrin was reacted with phthalimide under modified Mitsunobu conditions to give the 6(A)-deoxy-6(A)-phthalimido-alpha-cyclodextrin in 41% yield. This reaction also worked well in the modification of two methylene carbons, giving the 6(A),6(B)-, 6(A),6(C)- and 6(A),6(D)-diphthalimido-alpha-cyclodextrins in 22, 9.5 and 4.6% isolated yields, respectively. All the phthalimido species can be quantitatively converted to the corresponding amino cyclodextrins by hydrazinolysis. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(02)02503-0
• 作为产物：
  描述：

  α-环糊精 在 一水合肼 、 三苯基膦 、 偶氮二甲酸二乙酯 作用下， 以 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 4.0h， 生成 (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-5,10-bis(aminomethyl)-15,20,25,30-tetrakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol
  参考文献：
  名称：

  An efficient strategy for the modification of α-cyclodextrin: direct conversion of one or two adjacent 6-OHs to phthalimides

  摘要：

  alpha-Cyclodextrin was reacted with phthalimide under modified Mitsunobu conditions to give the 6(A)-deoxy-6(A)-phthalimido-alpha-cyclodextrin in 41% yield. This reaction also worked well in the modification of two methylene carbons, giving the 6(A),6(B)-, 6(A),6(C)- and 6(A),6(D)-diphthalimido-alpha-cyclodextrins in 22, 9.5 and 4.6% isolated yields, respectively. All the phthalimido species can be quantitatively converted to the corresponding amino cyclodextrins by hydrazinolysis. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(02)02503-0

文献信息

• An efficient strategy for the modification of α-cyclodextrin: direct conversion of one or two adjacent 6-OHs to phthalimides
  作者：De-Qi Yuan、Cheng Yang、Tarou Fukuda、Kahee Fujita

  DOI：10.1016/s0040-4039(02)02503-0

  日期：2003.1

  alpha-Cyclodextrin was reacted with phthalimide under modified Mitsunobu conditions to give the 6(A)-deoxy-6(A)-phthalimido-alpha-cyclodextrin in 41% yield. This reaction also worked well in the modification of two methylene carbons, giving the 6(A),6(B)-, 6(A),6(C)- and 6(A),6(D)-diphthalimido-alpha-cyclodextrins in 22, 9.5 and 4.6% isolated yields, respectively. All the phthalimido species can be quantitatively converted to the corresponding amino cyclodextrins by hydrazinolysis. (C) 2002 Elsevier Science Ltd. All rights reserved.