N-(4-hydroxy-10,16,22-trioxo-2,24-dioxa-9,17,21,30-tetraza-5-azoniatricyclo[23.3.1.111,15]triaconta-1(28),4,11,13,15(30),25(29),26-heptaen-29-yl)-4-nitrobenzenecarboximidothioate | 1415262-93-9

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 大环内酰胺类
• 英文名称: N-(4-hydroxy-10,16,22-trioxo-2,24-dioxa-9,17,21,30-tetraza-5-azoniatricyclo[23.3.1.111,15]triaconta-1(28),4,11,13,15(30),25(29),26-heptaen-29-yl)-4-nitrobenzenecarboximidothioate
• CAS: 1415262-93-9
• 化学式: C₃₀H₃₁N₇O₈S
• 分子量: 649.684
• InChiKey: DQGNZAIQROAFPQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  46
• 可旋转键数：
  2
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  212
• 氢给体数：
  5
• 氢受体数：
  11

反应信息

• 作为产物：
  描述：

  吡啶-2,6-二甲酸 在 盐酸 、 氯化亚砜 、 sodium methylate 、 三乙胺 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 反应 243.17h， 生成 N-(4-hydroxy-10,16,22-trioxo-2,24-dioxa-9,17,21,30-tetraza-5-azoniatricyclo[23.3.1.111,15]triaconta-1(28),4,11,13,15(30),25(29),26-heptaen-29-yl)-4-nitrobenzenecarboximidothioate
  参考文献：
  名称：

  “Unclosed Cryptands”: A Point of Departure for Developing Potent Neutral Anion Receptors

  摘要：

  Six macrocyclic lariat-type compounds, representing a new class of anion receptors, were synthesized in a simple approach. We identified the optimal macroring size and the position of the hydrogen bond donating center in the lariat arm offering the best affinities toward chloride and carboxylate anions. The anion-binding properties of such systems were investigated by applying H-1 NMR titrations in DMSO/water and methanol/DMSO mixtures.

  DOI：

  10.1021/ol303065k

文献信息

• “Unclosed Cryptands”: A Point of Departure for Developing Potent Neutral Anion Receptors
  作者：Kajetan Dąbrowa、Marcin Pawlak、Piotr Duszewski、Janusz Jurczak

  DOI：10.1021/ol303065k

  日期：2012.12.21

  Six macrocyclic lariat-type compounds, representing a new class of anion receptors, were synthesized in a simple approach. We identified the optimal macroring size and the position of the hydrogen bond donating center in the lariat arm offering the best affinities toward chloride and carboxylate anions. The anion-binding properties of such systems were investigated by applying H-1 NMR titrations in DMSO/water and methanol/DMSO mixtures.