{Methoxycarbonylmethyl-[4-({methyl-[10-(6,7,9,10,12,13,15,16-octahydro-5,8,11,14,17-pentaoxa-benzocyclopentadecen-2-ylmethyl)-anthracen-9-ylmethyl]-amino}-methyl)-phenyl]-amino}-acetic acid methyl ester | 887615-00-1

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: {Methoxycarbonylmethyl-[4-({methyl-[10-(6,7,9,10,12,13,15,16-octahydro-5,8,11,14,17-pentaoxa-benzocyclopentadecen-2-ylmethyl)-anthracen-9-ylmethyl]-amino}-methyl)-phenyl]-amino}-acetic acid methyl ester
• CAS: 887615-00-1
• 化学式: C₄₄H₅₀N₂O₉
• 分子量: 750.889
• InChiKey: FDTZKIXBKDHRCX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.19
• 重原子数：
  55.0
• 可旋转键数：
  11.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  105.23
• 氢给体数：
  0.0
• 氢受体数：
  11.0

反应信息

• 作为反应物：
  描述：

  {Methoxycarbonylmethyl-[4-({methyl-[10-(6,7,9,10,12,13,15,16-octahydro-5,8,11,14,17-pentaoxa-benzocyclopentadecen-2-ylmethyl)-anthracen-9-ylmethyl]-amino}-methyl)-phenyl]-amino}-acetic acid methyl ester 在 四甲基氢氧化铵 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 7.0h， 以44%的产率得到{Carboxymethyl-[4-({methyl-[10-(6,7,9,10,12,13,15,16-octahydro-5,8,11,14,17-pentaoxa-benzocyclopentadecen-2-ylmethyl)-anthracen-9-ylmethyl]-amino}-methyl)-phenyl]-amino}-acetic acid
  参考文献：
  名称：

  Communicating Chemical Congregation:  A Molecular AND Logic Gate with Three Chemical Inputs as a “Lab-on-a-Molecule” Prototype

  摘要：

  We demonstrate the first three-input molecular AND logic gate based on three chemical inputs as a direct way of detecting congregations of chemical species. The AND gate operates in water and responds to Na+, H+, and Zn2+ inputs with an enhanced fluorescence signal when pre-set concentration thresholds are exceeded. Future "lab-on-a-molecule" devices could have application in medicine for rapid disease screening.

  DOI：

  10.1021/ja058295+
• 作为产物：
  描述：

  15-{[10-(bromomethyl)-9-anthryl]methyl}-2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecine 在 三乙酰氧基硼氢化钠 、 溶剂黄146 作用下， 以 四氢呋喃 、 二氯甲烷 、 甲苯 为溶剂， 反应 48.0h， 生成 {Methoxycarbonylmethyl-[4-({methyl-[10-(6,7,9,10,12,13,15,16-octahydro-5,8,11,14,17-pentaoxa-benzocyclopentadecen-2-ylmethyl)-anthracen-9-ylmethyl]-amino}-methyl)-phenyl]-amino}-acetic acid methyl ester
  参考文献：
  名称：

  Communicating Chemical Congregation:  A Molecular AND Logic Gate with Three Chemical Inputs as a “Lab-on-a-Molecule” Prototype

  摘要：

  We demonstrate the first three-input molecular AND logic gate based on three chemical inputs as a direct way of detecting congregations of chemical species. The AND gate operates in water and responds to Na+, H+, and Zn2+ inputs with an enhanced fluorescence signal when pre-set concentration thresholds are exceeded. Future "lab-on-a-molecule" devices could have application in medicine for rapid disease screening.

  DOI：

  10.1021/ja058295+