3,19,26,38-tetraoxa-9,13,30,33-tetrathia-22,41-diazaheptaspiro[5.1.2.2.1.516.1.523.114.211.28.1.535.16]hentetracontane | 1360584-30-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 氮杂环庚烷
• 英文名称: 3,19,26,38-tetraoxa-9,13,30,33-tetrathia-22,41-diazaheptaspiro[5.1.2.2.1.516.1.523.114.211.28.1.535.16]hentetracontane
• CAS: 1360584-30-0
• 化学式: C₃₁H₅₀N₂O₄S₄
• 分子量: 643.013
• InChiKey: ICYOHQKMHGEOBG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.29
• 重原子数：
  41.0
• 可旋转键数：
  0.0
• 环数：
  8.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  60.98
• 氢给体数：
  2.0
• 氢受体数：
  10.0

反应信息

• 作为反应物：
  描述：

  3,19,26,38-tetraoxa-9,13,30,33-tetrathia-22,41-diazaheptaspiro[5.1.2.2.1.516.1.523.114.211.28.1.535.16]hentetracontane 在 Oxone 、 碳酸氢钠 作用下， 以 甲醇 、 水 、 丙酮 为溶剂， 反应 6.83h， 以70%的产率得到41-Oxido-3,19,26,38-tetraoxa-9lambda6,13lambda6,30lambda6,33lambda6-tetrathia-41-aza-22-azoniaheptaspiro[5.1.2.2.1.516.1.523.114.211.28.1.535.16]hentetracontane 9,9,13,13,22,30,30,33,33-nonaoxide
  参考文献：
  名称：

  Dynamic Nuclear Polarization with a Water-Soluble Rigid Biradical

  摘要：

  A new biradical polarizing agent, bTbtk-py, for dynamic nuclear polarization (DNP) experiments in aqueous media is reported. The synthesis is discussed in light of the requirements of the optimum, theoretical, biradical system. To date, the DNP NMR signal enhancement resulting from bTbtk-py is the largest of any biradical in the ideal glycerol/water solvent matrix, epsilon = 230. EPR and X-ray crystallography are used to characterize the molecule and suggest approaches for further optimizing the biradical distance and relative orientation.

  DOI：

  10.1021/ja212054e
• 作为产物：
  描述：

  7-aza-3,11-dioxadispiro[5.1.5.3]hexadecane-15-one 、 pentaerythrityl tetrathioacetate 在 盐酸 、 碳酸氢钠 作用下， 以 水 为溶剂， 反应 3.0h， 以70%的产率得到3,19,26,38-tetraoxa-9,13,30,33-tetrathia-22,41-diazaheptaspiro[5.1.2.2.1.516.1.523.114.211.28.1.535.16]hentetracontane
  参考文献：
  名称：

  Dynamic Nuclear Polarization with a Water-Soluble Rigid Biradical

  摘要：

  A new biradical polarizing agent, bTbtk-py, for dynamic nuclear polarization (DNP) experiments in aqueous media is reported. The synthesis is discussed in light of the requirements of the optimum, theoretical, biradical system. To date, the DNP NMR signal enhancement resulting from bTbtk-py is the largest of any biradical in the ideal glycerol/water solvent matrix, epsilon = 230. EPR and X-ray crystallography are used to characterize the molecule and suggest approaches for further optimizing the biradical distance and relative orientation.

  DOI：

  10.1021/ja212054e