Methyl 2-[17-methoxy-10-(2-methoxy-2-oxoethyl)-15-(2,4,6-trinitroanilino)-7-oxa-4,10-diazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-4-yl]acetate | 154875-26-0

• 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: Methyl 2-[17-methoxy-10-(2-methoxy-2-oxoethyl)-15-(2,4,6-trinitroanilino)-7-oxa-4,10-diazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-4-yl]acetate
• CAS: 154875-26-0
• 化学式: C₂₇H₃₄N₆O₁₂
• 分子量: 634.6
• InChiKey: QWSNXSPQSCCHNN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  45
• 可旋转键数：
  9
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  227
• 氢给体数：
  1
• 氢受体数：
  15

反应信息

• 作为反应物：
  描述：

  Methyl 2-[17-methoxy-10-(2-methoxy-2-oxoethyl)-15-(2,4,6-trinitroanilino)-7-oxa-4,10-diazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-4-yl]acetate 在 nitronium tetrafluoborate 作用下， 以 硝基甲烷 为溶剂， 反应 2.0h， 以58%的产率得到Methyl 2-[17-methoxy-10-(2-methoxy-2-oxoethyl)-14-nitro-15-(2,4,6-trinitroanilino)-7-oxa-4,10-diazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-4-yl]acetate
  参考文献：
  名称：

  Chromogenic Diaza-Crown Ether Dicarboxylic Acids for Determination of Calcium Ions

  摘要：

  The synthesis of two novel calcium chromoionophores 2 and 3, which are based on a benzodiazacrown ether with an inward-facing methoxyl group and bear two acetic acid groups and a 2,4,6-trinitroanilino chromophore, is described. Calcium and magnesium responses at pH optima are determined. Compound 2 exhibits a 31-nm bathochromic shift of the absorption maximum, an increase in the absorptivity upon complexation with Ca2+, and good selecitivity for Ca2+ over Mg2+ at pH 10.3. The response of chromoionophore 2 is linear from 0 to 8 X 10(-3) M Ca2+.

  DOI：

  10.1021/jo00082a019
• 作为产物：
  描述：

  2-[3-(氰基甲基)-2-甲氧基苯基]乙腈 在 palladium on activated charcoal 盐酸 、 disodium hydrogenphosphate 、 sodium amalgam 、 nitronium tetrafluoborate 、 dimethyl sulfide borane 、 氢气 、 sodium hydride 、 potassium carbonate 、 caesium carbonate 、 对甲苯磺酸 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 甲醇 、 硝基甲烷 、 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 25.0~75.0 ℃ 、344.73 kPa 条件下， 反应 98.5h， 生成 Methyl 2-[17-methoxy-10-(2-methoxy-2-oxoethyl)-15-(2,4,6-trinitroanilino)-7-oxa-4,10-diazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-4-yl]acetate
  参考文献：
  名称：

  Chromogenic Diaza-Crown Ether Dicarboxylic Acids for Determination of Calcium Ions

  摘要：

  The synthesis of two novel calcium chromoionophores 2 and 3, which are based on a benzodiazacrown ether with an inward-facing methoxyl group and bear two acetic acid groups and a 2,4,6-trinitroanilino chromophore, is described. Calcium and magnesium responses at pH optima are determined. Compound 2 exhibits a 31-nm bathochromic shift of the absorption maximum, an increase in the absorptivity upon complexation with Ca2+, and good selecitivity for Ca2+ over Mg2+ at pH 10.3. The response of chromoionophore 2 is linear from 0 to 8 X 10(-3) M Ca2+.

  DOI：

  10.1021/jo00082a019

文献信息

• Chromogenic Diaza-Crown Ether Dicarboxylic Acids for Determination of Calcium Ions
  作者：Richard A. Bartsch、Eddy Chapoteau、Bronislaw P. Czech、Jan Krzykawski、Anand Kumar、Thomas W. Robison

  DOI：10.1021/jo00082a019

  日期：1994.2

  The synthesis of two novel calcium chromoionophores 2 and 3, which are based on a benzodiazacrown ether with an inward-facing methoxyl group and bear two acetic acid groups and a 2,4,6-trinitroanilino chromophore, is described. Calcium and magnesium responses at pH optima are determined. Compound 2 exhibits a 31-nm bathochromic shift of the absorption maximum, an increase in the absorptivity upon complexation with Ca2+, and good selecitivity for Ca2+ over Mg2+ at pH 10.3. The response of chromoionophore 2 is linear from 0 to 8 X 10(-3) M Ca2+.