7,14,26,33,45,52-Hexaoxa-1,20,39-triazadecacyclo[37.18.7.23,6.215,18.222,25.234,37.241,44.253,56.120,61.159,63]octaheptaconta-3(78),4,6(77),15,17,22(74),23,25(73),34,36,41(70),42,44(69),53,55,59,61,63(65),67,71,75-henicosaene-58,64,66-trione | 1233704-25-0

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 7,14,26,33,45,52-Hexaoxa-1,20,39-triazadecacyclo[37.18.7.23,6.215,18.222,25.234,37.241,44.253,56.120,61.159,63]octaheptaconta-3(78),4,6(77),15,17,22(74),23,25(73),34,36,41(70),42,44(69),53,55,59,61,63(65),67,71,75-henicosaene-58,64,66-trione
• 英文别名: 7,14,26,33,45,52-hexaoxa-1,20,39-triazadecacyclo[37.18.7.23,6.215,18.222,25.234,37.241,44.253,56.120,61.159,63]octaheptaconta-3(78),4,6(77),15,17,22(74),23,25(73),34,36,41(70),42,44(69),53,55,59,61,63(65),67,71,75-henicosaene-58,64,66-trione
• CAS: 1233704-25-0
• 化学式: C₆₉H₇₅N₃O₉
• 分子量: 1090.37
• InChiKey: FYJIUMMCMFHMDJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  12.7
• 重原子数：
  81
• 可旋转键数：
  0
• 环数：
  19.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  116
• 氢给体数：
  0
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  7,14,26,33,45,52-Hexaoxa-1,20,39-triazadecacyclo[37.18.7.23,6.215,18.222,25.234,37.241,44.253,56.120,61.159,63]octaheptaconta-3(78),4,6(77),15,17,22(74),23,25(73),34,36,41(70),42,44(69),53,55,59,61,63(65),67,71,75-henicosaene-58,64,66-trione 在 lithium aluminium tetrahydride 作用下， 以 四氢呋喃 为溶剂， 反应 6.0h， 以86%的产率得到7,14,26,33,45,52-Hexaoxa-1,20,39-triazadecacyclo[37.18.7.23,6.215,18.222,25.234,37.241,44.253,56.120,61.159,63]octaheptaconta-3(78),4,6(77),15,17,22(74),23,25(73),34,36,41(70),42,44(69),53,55,59,61,63(65),67,71,75-henicosaene
  参考文献：
  名称：

  Synthesis and structure of a bowl-like molecule by threefold metathesis reactions

  摘要：

  A bowl-like molecule was designed and efficiently synthesized by threefold metathesis reactions, and its structure was determined by NMR, MALDI-TOF MS spectrum, and X-ray crystallographic analysis. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2010.04.031
• 作为产物：
  描述：

  在 platinum(IV) oxide 、 氢气 作用下， 以 氯仿 为溶剂， 反应 3.0h， 以96%的产率得到7,14,26,33,45,52-Hexaoxa-1,20,39-triazadecacyclo[37.18.7.23,6.215,18.222,25.234,37.241,44.253,56.120,61.159,63]octaheptaconta-3(78),4,6(77),15,17,22(74),23,25(73),34,36,41(70),42,44(69),53,55,59,61,63(65),67,71,75-henicosaene-58,64,66-trione
  参考文献：
  名称：

  Synthesis and structure of a bowl-like molecule by threefold metathesis reactions

  摘要：

  A bowl-like molecule was designed and efficiently synthesized by threefold metathesis reactions, and its structure was determined by NMR, MALDI-TOF MS spectrum, and X-ray crystallographic analysis. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2010.04.031

文献信息

• Synthesis and structure of a bowl-like molecule by threefold metathesis reactions
  作者：Jing Cao、Zhi-Ping Song、Xiao-Zhang Zhu、Chuan-Feng Chen

  DOI：10.1016/j.tetlet.2010.04.031

  日期：2010.6

  A bowl-like molecule was designed and efficiently synthesized by threefold metathesis reactions, and its structure was determined by NMR, MALDI-TOF MS spectrum, and X-ray crystallographic analysis. (C) 2010 Elsevier Ltd. All rights reserved.