3'-ethyl-4-methoxycarbonyl-5-(β-methoxycarbonylpropionyl)-3,4'-dimethyl-5'-thioformyldipyrrylmethane | 112049-31-7

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 酮酸及其衍生物
• 英文名称: 3'-ethyl-4-methoxycarbonyl-5-(β-methoxycarbonylpropionyl)-3,4'-dimethyl-5'-thioformyldipyrrylmethane
• 英文别名: 3',4-Dimethyl-3-ethyl-4'-carbomethoxy-5-thioformyl-5'-(β-carbomethoxypropionyl)-dipyrryl-methan；5-(3-ethyl-4-methyl-5-thioformyl-pyrrol-2-ylmethyl)-2-(3-methoxycarbonyl-propionyl)-4-methyl-pyrrole-3-carboxylic acid methyl ester；methyl 5-[(3-ethyl-5-methanethioyl-4-methyl-1H-pyrrol-2-yl)methyl]-2-(4-methoxy-4-oxobutanoyl)-4-methyl-1H-pyrrole-3-carboxylate
• CAS: 112049-31-7
• 化学式: C₂₁H₂₆N₂O₅S
• 分子量: 418.514
• InChiKey: BNHXJCVGGJRYJK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  29
• 可旋转键数：
  11
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  133
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  3,3'-Dimethyl-4-(β-aminoethyl)-4'-(β-carbomethoxy-ethyl)-dipyrrylmethan 、 3'-ethyl-4-methoxycarbonyl-5-(β-methoxycarbonylpropionyl)-3,4'-dimethyl-5'-thioformyldipyrrylmethane 以 二氯甲烷 为溶剂， 生成 methyl 5-[[3-ethyl-5-[2-[5-[[4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]ethyliminomethyl]-4-methyl-1H-pyrrol-2-yl]methyl]-2-(4-methoxy-4-oxobutanoyl)-4-methyl-1H-pyrrole-3-carboxylate
  参考文献：
  名称：

  叶绿素a的全合成

  摘要：

  详细描述了从克诺尔吡咯（1）开始的叶绿素a的总合成。涉及到达到目标分子的四阶段是二氢卟酚e 6三甲基酯（46），从中已经描述了叶绿素a的制备。

  DOI：

  10.1016/0040-4020(90)80003-z
• 作为产物：
  描述：

  3'-ethyl-5'-(N-ethylformimino)-4-methoxycarbonyl-5-(β-methoxycarbonylpropionyl)-3,4'-dimethyldipyrrylmethane hydrobromide 在 硫化氢 、 sodium methylate 作用下， 以 甲醇 、 苯 为溶剂， 反应 0.08h， 以86%的产率得到3'-ethyl-4-methoxycarbonyl-5-(β-methoxycarbonylpropionyl)-3,4'-dimethyl-5'-thioformyldipyrrylmethane
  参考文献：
  名称：

  叶绿素a的全合成

  摘要：

  详细描述了从克诺尔吡咯（1）开始的叶绿素a的总合成。涉及到达到目标分子的四阶段是二氢卟酚e 6三甲基酯（46），从中已经描述了叶绿素a的制备。

  DOI：

  10.1016/0040-4020(90)80003-z

文献信息

• Methods for making bacteriochlorin macrocycles comprising an annulated isocyclic ring and related compounds
  申请人：North Carolina State University

  公开号：US10836774B2

  公开（公告）日：2020-11-17

  Described herein are bacteriochlorins comprising an annulated isocyclic ring such as a compound Formula I: or a metal conjugate thereof, wherein: R1, R2, R3, R4, R5, R6, R7, R8, R9, R10, R11, R12, R13, R14, R15, R16, and Z are each as defined herein. Also described are methods and intermediates for the synthesis of bacteriochlorins comprising an annulated isocyclic ring, and methods of using such bacteriochlorins for, among other things, diagnostic and therapeutic purposes such as, e.g., luminescent compounds in flow cytometry, and/or as active agents in photodynamic therapy (PDT).

  本文描述的细菌氯化物包含一个环状异环，如式 I 化合物： 或其金属共轭物，其中R1、R2、R3、R4、R5、R6、R7、R8、R9、R10、R11、R12、R13、R14、R15、R16 和 Z 均如本文所定义。还描述了合成包含环状异环的细菌氯化物的方法和中间体，以及将这种细菌氯化物用于诊断和治疗目的的方法，例如流式细胞术中的发光化合物和/或作为光动力疗法（PDT）中的活性剂。
• METHODS FOR MAKING BACTERIOCHLORIN MACROCYCLES COMPRISING AN ANNULATED ISOCYCLIC RING AND RELATED COMPOUNDS
  申请人：North Carolina State University

  公开号：US20190308985A1

  公开（公告）日：2019-10-10

  Described herein are bacteriochlorins comprising an annulated isocyclic ring. Also described are methods and intermediates for the synthesis of bacteriochlorins comprising an annulated isocyclic ring, and methods of using such bacteriochlorins for, among other things, diagnostic and therapeutic purposes such as, e.g., luminescent compounds in flow cytometry, and/or as active agents in photodynamic therapy (PDT).
• The total synthesis of chlorophyll a
  作者：Robert Burns Woodward、William A. Ayer、John M. Beaton、Friedrich Bickelhaupt、Raymond Bonnett、Paul Buchschacher、Gerhard L. Closs、Hans Dutler、John Hannah、Fred P. Hauck、Shǒ Itǒ、Albert Langemann、Eugene Le Goff、Willy Leimgruber、Walter Lwowski、Jürgen Sauer、Zdenek Valenta、Heinrich Volz

  DOI：10.1016/0040-4020(90)80003-z

  日期：1990.1

  The total synthesis of chlorophyll a starting from Knorr's pyrrole (1) is described with full experimental detail. Forty six stages are involved to reach the target molecule, chlorin e6 trimethyl ester (46), from which the preparation of chlorophyll a has already been described.

  详细描述了从克诺尔吡咯（1）开始的叶绿素a的总合成。涉及到达到目标分子的四阶段是二氢卟酚e 6三甲基酯（46），从中已经描述了叶绿素a的制备。