(1R,2R,28R,29S,30S,31R,33R,35S,36R,38R,40S,41R,43R,45S,46R,48R,50S,51R,54S,55R,57R,59S,60R,62R,64R,65R,66R,67R,68S,69R,70R,71R,72R,73R,74R)-31,36,41,46,51,55,60-heptakis(hydroxymethyl)-4,4,15,15,26,26-hexaoxo-3,27,32,34,37,39,42,44,47,49,52,53,56,58,61,63-hexadecaoxa-4lambda6,15lambda6,26lambda6-trithiatetradecacyclo[28.22.11.25,8.222,25.235,38.240,43.245,48.254,57.259,62.12,50.110,14.116,20.013,17.028,33]octaconta-5,7,10(78),11,13,16,18,20(77),22,24,75,79-dodecaene-29,64,65,66,67,68,69,70,71,72,73,74-dodecol | 368890-41-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: (1R,2R,28R,29S,30S,31R,33R,35S,36R,38R,40S,41R,43R,45S,46R,48R,50S,51R,54S,55R,57R,59S,60R,62R,64R,65R,66R,67R,68S,69R,70R,71R,72R,73R,74R)-31,36,41,46,51,55,60-heptakis(hydroxymethyl)-4,4,15,15,26,26-hexaoxo-3,27,32,34,37,39,42,44,47,49,52,53,56,58,61,63-hexadecaoxa-4lambda6,15lambda6,26lambda6-trithiatetradecacyclo[28.22.11.25,8.222,25.235,38.240,43.245,48.254,57.259,62.12,50.110,14.116,20.013,17.028,33]octaconta-5,7,10(78),11,13,16,18,20(77),22,24,75,79-dodecaene-29,64,65,66,67,68,69,70,71,72,73,74-dodecol
• 英文别名: (1R,2R,28R,29S,30S,31R,33R,35S,36R,38R,40S,41R,43R,45S,46R,48R,50S,51R,54S,55R,57R,59S,60R,62R,64R,65R,66R,67R,68S,69R,70R,71R,72R,73R,74R)-31,36,41,46,51,55,60-heptakis(hydroxymethyl)-4,4,15,15,26,26-hexaoxo-3,27,32,34,37,39,42,44,47,49,52,53,56,58,61,63-hexadecaoxa-4λ6,15λ6,26λ6-trithiatetradecacyclo[28.22.11.25,8.222,25.235,38.240,43.245,48.254,57.259,62.12,50.110,14.116,20.013,17.028,33]octaconta-5,7,10(78),11,13,16,18,20(77),22,24,75,79-dodecaene-29,64,65,66,67,68,69,70,71,72,73,74-dodecol
• CAS: 368890-41-9
• 化学式: C₆₈H₈₆O₄₁S₃
• 分子量: 1655.6
• InChiKey: HELZCKGXHSOHGW-QYWKBSOZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -9.3
• 重原子数：
  112
• 可旋转键数：
  7
• 环数：
  31.0
• sp3杂化的碳原子比例：
  0.65
• 拓扑面积：
  660
• 氢给体数：
  19
• 氢受体数：
  41

反应信息

• 作为反应物：
  描述：

  (1R,2R,28R,29S,30S,31R,33R,35S,36R,38R,40S,41R,43R,45S,46R,48R,50S,51R,54S,55R,57R,59S,60R,62R,64R,65R,66R,67R,68S,69R,70R,71R,72R,73R,74R)-31,36,41,46,51,55,60-heptakis(hydroxymethyl)-4,4,15,15,26,26-hexaoxo-3,27,32,34,37,39,42,44,47,49,52,53,56,58,61,63-hexadecaoxa-4lambda6,15lambda6,26lambda6-trithiatetradecacyclo[28.22.11.25,8.222,25.235,38.240,43.245,48.254,57.259,62.12,50.110,14.116,20.013,17.028,33]octaconta-5,7,10(78),11,13,16,18,20(77),22,24,75,79-dodecaene-29,64,65,66,67,68,69,70,71,72,73,74-dodecol 在 sodium hydroxide 作用下， 以 甲醇 、 水 为溶剂， 反应 30.0h， 以93%的产率得到2^A,3^A,2^D,3^D-dimannoepoxy-β-cyclodextrin
  参考文献：
  名称：

  Regioselective 2A,2D-disulfonyl capping of β-cyclodextrin for practical bifunctionalization on the secondary hydroxyl face

  摘要：

  A useful technique to bifunctionalize the secondary hydroxyl face of P-cyclodextrin is described. Regioselective 2(A),2(D)-disulfonylation of beta -cyclodextrin was achieved by reacting P-cyclodextrin with a combination of a novel disulfonyl imidazole reagent and molecular sieves in DMF. The resulting disulfonate was converted to 2(A),3(A),2(D),3(D)-dimannoepoxy-beta -C, cyclodextrin and 3(A),3(D)-diamino-3(A),3(D)-dideoxy-(2(A) S,3(A)S) (2(D)S,3(A)S)-beta -cyclodextrin, which contains two functional groups on the periphery of the molecule. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(01)01025-5
• 作为产物：
  描述：

  β-环糊精 、 3,7-Bis[(4-imidazol-1-ylsulfonylphenyl)methyl]dibenzothiophene 5,5-dioxide 在 4 A molecular sieve 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 120.0h， 以42%的产率得到(1R,2R,28R,29S,30S,31R,33R,35S,36R,38R,40S,41R,43R,45S,46R,48R,50S,51R,54S,55R,57R,59S,60R,62R,64R,65R,66R,67R,68S,69R,70R,71R,72R,73R,74R)-31,36,41,46,51,55,60-heptakis(hydroxymethyl)-4,4,15,15,26,26-hexaoxo-3,27,32,34,37,39,42,44,47,49,52,53,56,58,61,63-hexadecaoxa-4lambda6,15lambda6,26lambda6-trithiatetradecacyclo[28.22.11.25,8.222,25.235,38.240,43.245,48.254,57.259,62.12,50.110,14.116,20.013,17.028,33]octaconta-5,7,10(78),11,13,16,18,20(77),22,24,75,79-dodecaene-29,64,65,66,67,68,69,70,71,72,73,74-dodecol
  参考文献：
  名称：

  Regioselective 2A,2D-disulfonyl capping of β-cyclodextrin for practical bifunctionalization on the secondary hydroxyl face

  摘要：

  A useful technique to bifunctionalize the secondary hydroxyl face of P-cyclodextrin is described. Regioselective 2(A),2(D)-disulfonylation of beta -cyclodextrin was achieved by reacting P-cyclodextrin with a combination of a novel disulfonyl imidazole reagent and molecular sieves in DMF. The resulting disulfonate was converted to 2(A),3(A),2(D),3(D)-dimannoepoxy-beta -C, cyclodextrin and 3(A),3(D)-diamino-3(A),3(D)-dideoxy-(2(A) S,3(A)S) (2(D)S,3(A)S)-beta -cyclodextrin, which contains two functional groups on the periphery of the molecule. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(01)01025-5

文献信息

• Regioselective 2A,2D-disulfonyl capping of β-cyclodextrin for practical bifunctionalization on the secondary hydroxyl face
  作者：Katsunori Teranishi

  DOI：10.1016/s0040-4039(01)01025-5

  日期：2001.8

  A useful technique to bifunctionalize the secondary hydroxyl face of P-cyclodextrin is described. Regioselective 2(A),2(D)-disulfonylation of beta -cyclodextrin was achieved by reacting P-cyclodextrin with a combination of a novel disulfonyl imidazole reagent and molecular sieves in DMF. The resulting disulfonate was converted to 2(A),3(A),2(D),3(D)-dimannoepoxy-beta -C, cyclodextrin and 3(A),3(D)-diamino-3(A),3(D)-dideoxy-(2(A) S,3(A)S) (2(D)S,3(A)S)-beta -cyclodextrin, which contains two functional groups on the periphery of the molecule. (C) 2001 Elsevier Science Ltd. All rights reserved.