| 1258843-15-0

• 分子结构分类: 有机化合物 - 有机氧化合物
• CAS: 1258843-15-0
• 化学式: C₂₈H₄₄N₆O₁₃
• 分子量: 672.69
• InChiKey: YCPLSSXYCUPLGY-TUFJUVNWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  47.0
• 可旋转键数：
  20.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.93
• 拓扑面积：
  233.19
• 氢给体数：
  0.0
• 氢受体数：
  15.0

反应信息

• 作为反应物：
  描述：

  1-[(2-丙炔基氧)甲基]芘 、 在 三苯基膦 、 copper(I) bromide 作用下， 以 甲苯 为溶剂， 以57%的产率得到
  参考文献：
  名称：

  A pyrenyl-appended triazole-based ribose as a fluorescent sensor for Hg2+ ion

  摘要：

  For the efficient detection of toxic trace metal ions, two pyrenyl-appended triazole-based D-ribose fluorescent chemosensors 6 and 7 were prepared and their fluoroionophoric properties toward transition metal ions were investigated. Chemosensors 6 and 7 exhibit highly selective recognition toward Hg2+ among a series of tested metal ions in CH2Cl2/MeOH solution. The association constants of 6 and 7 are calculated to be 1.73 x 10(5) M-1 and 4.44 x 10(5) M-1, respectively. Both 6 and 7 formed complexes with the Hg2+ ion at a 1:1 ligand-to-metal ratio with a detection limit of 10-15 mu m Hg2+. Computational analysis demonstrated that the Hg2+ ion occupied the coordination center of 6 with N-2 and N-3 atoms in two triazole groups, thus separating and distorting the two parallel pyrenes away from each other. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.carres.2010.09.010
• 作为产物：
  描述：

  2-((3aS,6R,6aR)-6-(azidomethyl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)acetic acid 、 三缩四乙二醇 在 4-二甲氨基吡啶 、 N,N'-二环己基碳二亚胺 作用下， 以63%的产率得到
  参考文献：
  名称：

  A pyrenyl-appended triazole-based ribose as a fluorescent sensor for Hg2+ ion

  摘要：

  For the efficient detection of toxic trace metal ions, two pyrenyl-appended triazole-based D-ribose fluorescent chemosensors 6 and 7 were prepared and their fluoroionophoric properties toward transition metal ions were investigated. Chemosensors 6 and 7 exhibit highly selective recognition toward Hg2+ among a series of tested metal ions in CH2Cl2/MeOH solution. The association constants of 6 and 7 are calculated to be 1.73 x 10(5) M-1 and 4.44 x 10(5) M-1, respectively. Both 6 and 7 formed complexes with the Hg2+ ion at a 1:1 ligand-to-metal ratio with a detection limit of 10-15 mu m Hg2+. Computational analysis demonstrated that the Hg2+ ion occupied the coordination center of 6 with N-2 and N-3 atoms in two triazole groups, thus separating and distorting the two parallel pyrenes away from each other. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.carres.2010.09.010