methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,11S,12aS,14bR)-10,11-bis[[2-[4-[(1-formylnaphthalen-2-yl)oxymethyl]triazol-1-yl]acetyl]oxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate | 1243207-82-0

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,11S,12aS,14bR)-10,11-bis[[2-[4-[(1-formylnaphthalen-2-yl)oxymethyl]triazol-1-yl]acetyl]oxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
• CAS: 1243207-82-0
• 化学式: C₆₃H₇₀N₆O₁₁
• 分子量: 1087.28
• InChiKey: ARACNPFQVDGWLJ-ZFGXHXOCSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.5
• 重原子数：
  80
• 可旋转键数：
  18
• 环数：
  11.0
• sp3杂化的碳原子比例：
  0.49
• 拓扑面积：
  210
• 氢给体数：
  0
• 氢受体数：
  15

反应信息

• 作为产物：
  描述：

  1,2-bis(2-azidoacetate)-glycyrrhetinic acid methyl ester 、 2-(2-丙炔氧基)-1-萘醛 在 copper(ll) sulfate pentahydrate 、 sodium ascorbate 作用下， 以 水 、 叔丁醇 为溶剂， 反应 8.0h， 以62%的产率得到methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,11S,12aS,14bR)-10,11-bis[[2-[4-[(1-formylnaphthalen-2-yl)oxymethyl]triazol-1-yl]acetyl]oxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
  参考文献：
  名称：

  Synthesis and binding ability of 1,2,3-triazole-based triterpenoid receptors for recognition of Hg2+ ion

  摘要：

  A novel type of receptors based on 1,2,3-triazole glycyrrhetinic acid derived from natural triterpenoid molecules has been synthesized via click chemistry and they showed high selectivity and affinity for Hg2+ ion by both the 1,2,3-triazole rings and aldehyde groups. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.06.079

文献信息

• Synthesis and binding ability of 1,2,3-triazole-based triterpenoid receptors for recognition of Hg2+ ion
  作者：Jun Hu、Meng Zhang、Li B. Yu、Yong Ju

  DOI：10.1016/j.bmcl.2010.06.079

  日期：2010.8

  A novel type of receptors based on 1,2,3-triazole glycyrrhetinic acid derived from natural triterpenoid molecules has been synthesized via click chemistry and they showed high selectivity and affinity for Hg2+ ion by both the 1,2,3-triazole rings and aldehyde groups. (C) 2010 Elsevier Ltd. All rights reserved.