(7'E)-7'-<(4-methoxycarbonyl)phenyl>-7'-apo-β-carotene | 90652-11-2

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: (7'E)-7'-<(4-methoxycarbonyl)phenyl>-7'-apo-β-carotene
• 英文别名: 7'-(4-methoxycarbonylphenyl)-7'-apo-β-carotene；7'-apo-7'-(4-carbomethoxyphenyl)-β-carotene；methyl 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzoate
• CAS: 90652-11-2
• 化学式: C₃₉H₄₈O₂
• 分子量: 548.809
• InChiKey: BCSAMSCDGKMTPV-NHQATZOJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  12.5
• 重原子数：
  41
• 可旋转键数：
  12
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  (7'E)-7'-<(4-methoxycarbonyl)phenyl>-7'-apo-β-carotene 在 氢氧化钾 作用下， 以 四氢呋喃 为溶剂， 反应 18.0h， 以91%的产率得到7'-apo-7'-(4-carboxyphenyl)-β-carotene
  参考文献：
  名称：

  Stereodynamics of intramolecular triplet energy transfer in carotenoporphyrins

  摘要：

  DOI：

  10.1021/ja00298a038
• 作为产物：
  描述：

  4-溴甲基苯甲酸甲酯 在 甲醇 、 15-冠醚-5 、 sodium hydride 作用下， 以 甲苯 为溶剂， 反应 36.0h， 生成 (7'E)-7'-<(4-methoxycarbonyl)phenyl>-7'-apo-β-carotene
  参考文献：
  名称：

  电子去电子取代基对新型7'-芳基取代的7'-apo-β-胡萝卜素的1 H和13 C-NMR化学位移的影响

  摘要：

  的7'-芳基-7'- APO-β胡萝卜素，其中芳基（Ar）的为Ph，合成4-NO 2 C ^ 6 ħ 4，4-MeOC 6 H ^ 4，4-（MEO 2 C）C ^ 6描述了H 4，C 6 F 5和2,4,6-Me 3 C 6 H 2。NMR给出了所有H原子和C原子的化学位移，以及光谱的特定示例。与1 H的化学位移相反，除HC（8'）和HC（7'）以外，它与β，β-胡萝卜素的化学位移没有太大差异，在13 H中发生了相当大的变化观察到C化学位移。多烯链[C（β）C（α）] + n Ar的C（α）原子的信号被屏蔽，C（β）原子的信号被去屏蔽，除了n = 1之外，有些例外。随着n的增加，影响减小。

  DOI：

  10.1002/hlca.19930760511

文献信息

• A carotenoporphyrin - quinone triad designed from a basket-handle porphyrin: synthesis and photo electrochemical properties.
  作者：M. Momenteau、B. Loock、P. Seta、E. Bienvenue、B. d'Epenoux

  DOI：10.1016/s0040-4020(01)85158-9

  日期：1989.1

  The synthesis of a carotenoporphyrin-quinone triad in which electron donor and acceptor moieties are covalently linked to superstructures of a photochemically active basket-handle porphyrin is described and its characterization by 1H NMR and UV - visible spectroscopy is reported. Under light excitation of this compound, when incorporated into a phospholipid bilayer membrane and in the presence of redox

  描述了其中电子供体和受体部分与光化学活性篮柄式卟啉的超结构共价连接的胡萝卜素卟啉-醌三联体的合成方法，并报道了其通过1 H NMR和UV-可见光谱的表征。在该化合物的光激发下，当掺入磷脂双层膜中并且在氧化膜存在的水相中存在氧化膜化合物时，观察到稳态光电流，这意味着电荷分离。
• [EN] ACTIVATABLE PHOTODYNAMIC THERAPY AGENTS<br/>[FR] AGENTS DE THERAPIE PHOTODYNAMIQUE ACTIVABLES
  申请人：UNIV PENNSYLVANIA

  公开号：WO2005048944A3

  公开（公告）日：2006-05-04
• Simultaneous Electrochemical and Electron Paramagnetic Resonance Studies of Carotenoids: Effect of Electron Donating and Accepting Substituents
  作者：A. S. Jeevarajan、M. Khaled、L. D. Kispert

  DOI：10.1021/j100083a006

  日期：1994.8

  A series of substituted phenyl-7'-apocarotenoids with varying electron donating and accepting substituents was examined by cyclic voltammogram (CV) and simultaneous electrochemical electron paramagnetic resonance (SEEPR). Carotenoids substituted with electron donating groups are more easily oxidized than those with electron accepting substituents. Comproportionation constants for the dication and the neutral species were measured by SEEPR techniques and by simulation of the CVs. The Delta H-pp of the SEEPR spectrum of the cation radicals varies from 13.2 to 15.6 G, and the g factors are 2.0027 +/- 0.0002. These EPR parameters suggest a polyene pi-cation radical structure. The CVs are calculated using DigiSim, a CV simulation program, and the proposed mechanism involves three electrode reactions and two homogeneous reactions.
• ACTIVATABLE PHOTODYNAMIC THERAPY AGENTS
  申请人：Zheng Gang

  公开号：US20080193431A1

  公开（公告）日：2008-08-14

  The present invention relates to the field of conjugates comprising a substrate which is attached to at least one photoactivatable killing agent and at least one first quencher, and methods for their use. More particularly, the present invention relates to photodynamic therapy agents. The invention further relates to methods for decontaminating blood and methods for treating cancer or viral infection in a subject using the conjugates of the present invention.