3-((5Z,10Z,14Z,19Z)-7,17-Diethyl-3,8,13,18-tetramethyl-12-{2-[2-(3-methyl-1,4-dioxo-1,4-dihydro-naphthalen-2-ylsulfanyl)-ethoxycarbonyl]-ethyl}-porphyrin-2-yl)-propionic acid | 126956-55-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 四吡咯及其衍生物
• 英文名称: 3-((5Z,10Z,14Z,19Z)-7,17-Diethyl-3,8,13,18-tetramethyl-12-{2-[2-(3-methyl-1,4-dioxo-1,4-dihydro-naphthalen-2-ylsulfanyl)-ethoxycarbonyl]-ethyl}-porphyrin-2-yl)-propionic acid
• CAS: 126956-55-6
• 化学式: C₄₇H₄₈N₄O₆S
• 分子量: 796.987
• InChiKey: HVXDLXAMFWEHJA-ZZLLJGARSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.19
• 重原子数：
  58.0
• 可旋转键数：
  12.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  155.1
• 氢给体数：
  3.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  3-[4-(二甲基氨基)苯基]-1-丙醇 、 3-((5Z,10Z,14Z,19Z)-7,17-Diethyl-3,8,13,18-tetramethyl-12-{2-[2-(3-methyl-1,4-dioxo-1,4-dihydro-naphthalen-2-ylsulfanyl)-ethoxycarbonyl]-ethyl}-porphyrin-2-yl)-propionic acid 在 4-二甲氨基吡啶 、 二碳酸二叔丁酯 作用下， 以75%的产率得到3-((1Z,4Z,9Z,15Z)-12-{2-[3-(4-Dimethylamino-phenyl)-propoxycarbonyl]-ethyl}-7,17-diethyl-3,8,13,18-tetramethyl-porphyrin-2-yl)-propionic acid 2-(3-methyl-1,4-dioxo-1,4-dihydro-naphthalen-2-ylsulfanyl)-ethyl ester
  参考文献：
  名称：

  Mechanism of charge transfer in the molecular DPQ complex studied by time-resolved fluorescence spectroscopy

  摘要：

  The pathways of charge separation in the dimethylaniline-mesoporphyrin II-naphthoquinone triad DPQ and its Zn complex were established. The rate constants of electron transfer from P and ZnP to Q were measured to be k = 1.5 x 10(9) s-1 and k > 5 x 10(10) s-1, respectively, from the results of picosecond fluorescence spectroscopy. The transformation of the DPQ and DZnPQ triads to the reduced form by NaBH4 treatment results in blocking of the electron-transfer channel from both P and ZnP to Q. The transformation of the DPQ and DZnPQ triads to the reduced forms by NaBH4 results in blocking of the electron-transfer channel from both P and ZnP to Q. The role of structural and conformational changes of triads in the electron-transfer process is discussed.

  DOI：

  10.1021/j100170a011
• 作为产物：
  描述：

  1,3,5,7-tetramethyl-4,8-diethyl-2,6-bis<2-<2-(3-methyl-1,4-naphthoquinone-2-yl)thioethyl>oxycarbonylethyl>porphyrin 在 盐酸 作用下， 以43%的产率得到3-((5Z,10Z,14Z,19Z)-7,17-Diethyl-3,8,13,18-tetramethyl-12-{2-[2-(3-methyl-1,4-dioxo-1,4-dihydro-naphthalen-2-ylsulfanyl)-ethoxycarbonyl]-ethyl}-porphyrin-2-yl)-propionic acid
  参考文献：
  名称：

  Mechanism of charge transfer in the molecular DPQ complex studied by time-resolved fluorescence spectroscopy

  摘要：

  The pathways of charge separation in the dimethylaniline-mesoporphyrin II-naphthoquinone triad DPQ and its Zn complex were established. The rate constants of electron transfer from P and ZnP to Q were measured to be k = 1.5 x 10(9) s-1 and k > 5 x 10(10) s-1, respectively, from the results of picosecond fluorescence spectroscopy. The transformation of the DPQ and DZnPQ triads to the reduced form by NaBH4 treatment results in blocking of the electron-transfer channel from both P and ZnP to Q. The transformation of the DPQ and DZnPQ triads to the reduced forms by NaBH4 results in blocking of the electron-transfer channel from both P and ZnP to Q. The role of structural and conformational changes of triads in the electron-transfer process is discussed.

  DOI：

  10.1021/j100170a011