3,6,9,12,19,22,25,28,36,39,42,45,52,55,58,61-Hexadecaoxapentacyclo[61.3.1.130,34.013,18.046,51]octahexaconta-1(67),13,15,17,30(68),31,33,46,48,50,63,65-dodecaene-67,68-dithiol | 477891-51-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯硫酚类
• 英文名称: 3,6,9,12,19,22,25,28,36,39,42,45,52,55,58,61-Hexadecaoxapentacyclo[61.3.1.130,34.013,18.046,51]octahexaconta-1(67),13,15,17,30(68),31,33,46,48,50,63,65-dodecaene-67,68-dithiol
• 英文别名: 3,6,9,12,19,22,25,28,36,39,42,45,52,55,58,61-hexadecaoxapentacyclo[61.3.1.130,34.013,18.046,51]octahexaconta-1(67),13,15,17,30(68),31,33,46,48,50,63,65-dodecaene-67,68-dithiol
• CAS: 477891-51-3
• 化学式: C₅₂H₇₂O₁₆S₂
• 分子量: 1017.27
• InChiKey: KLFNVWKRIKIQBZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  70
• 可旋转键数：
  0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  150
• 氢给体数：
  2
• 氢受体数：
  18

反应信息

• 作为反应物：
  描述：

  3,6,9,12,19,22,25,28,36,39,42,45,52,55,58,61-Hexadecaoxapentacyclo[61.3.1.130,34.013,18.046,51]octahexaconta-1(67),13,15,17,30(68),31,33,46,48,50,63,65-dodecaene-67,68-dithiol 在 双氧水 、 potassium carbonate 作用下， 以 二氯甲烷 为溶剂， 反应 0.33h， 生成 7,10,13,16,23,26,29,32,40,43,46,49,56,59,62,65-Hexadecaoxa-68,69-dithiahexacyclo[32.32.4.05,67.017,22.038,70.050,55]heptaconta-1(67),2,4,17,19,21,34,36,38(70),50,52,54-dodecaene
  参考文献：
  名称：

  Synthesis of redox active large macrocyclic hosts and the recognition of secondary ammonium salts

  摘要：

  Interconvertible macrocyclic hosts containing thiol groups or a disulfide linkage in the binding cavity have been synthesized. The binding affinities of the reduced and oxidized forms toward benzylammoium derivatives are completely reverse. Formation of pseudorotaxane is suggested upon the host-guest complexation. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(02)01532-6
• 作为产物：
  描述：

  2-溴-1,3-双(溴乙基)苯 在 正丁基锂 、 sodium hydride 作用下， 以 四氢呋喃 为溶剂， 生成 3,6,9,12,19,22,25,28,36,39,42,45,52,55,58,61-Hexadecaoxapentacyclo[61.3.1.130,34.013,18.046,51]octahexaconta-1(67),13,15,17,30(68),31,33,46,48,50,63,65-dodecaene-67,68-dithiol
  参考文献：
  名称：

  Control of binding affinity to paraquat by novel macrocyclic systems responding to redox reactions

  摘要：

  Interconvertible crown ethers bearing two thiol groups or a disulfide moiety by redox reactions have been prepared. The binding affinity to paraquat is Controlled by using these redox active molecular systems. Efficient contribution of charge transfer interaction between the thiol hosts and the guest was suggested by UV-vis spectroscopy. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(02)01199-1

文献信息

• Synthesis of redox active large macrocyclic hosts and the recognition of secondary ammonium salts
  作者：Tatsuya Nabeshima、Daisuke Nishida、Toshiyuki Saiki

  DOI：10.1016/s0040-4020(02)01532-6

  日期：2003.1

  Interconvertible macrocyclic hosts containing thiol groups or a disulfide linkage in the binding cavity have been synthesized. The binding affinities of the reduced and oxidized forms toward benzylammoium derivatives are completely reverse. Formation of pseudorotaxane is suggested upon the host-guest complexation. (C) 2003 Elsevier Science Ltd. All rights reserved.
• Control of binding affinity to paraquat by novel macrocyclic systems responding to redox reactions
  作者：Tatsuya Nabeshima、Daisuke Nishida

  DOI：10.1016/s0040-4039(02)01199-1

  日期：2002.8

  Interconvertible crown ethers bearing two thiol groups or a disulfide moiety by redox reactions have been prepared. The binding affinity to paraquat is Controlled by using these redox active molecular systems. Efficient contribution of charge transfer interaction between the thiol hosts and the guest was suggested by UV-vis spectroscopy. (C) 2002 Elsevier Science Ltd. All rights reserved.