1,4-Bis-<4-oxo-3,5-di-tert.-butyl-cyclohexadien-(2,5)-yliden-(1)>-butan-dicarbonsaeure-diaethylester-(2.3) | 96771-92-5

• 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: 1,4-Bis-<4-oxo-3,5-di-tert.-butyl-cyclohexadien-(2,5)-yliden-(1)>-butan-dicarbonsaeure-diaethylester-(2.3)
• 英文别名: 1,4-Bis-(4-oxo-3,5-di-tert.-butyl-cyclohexadien-(2,5)-yliden-(1))-butan-dicarbonsaeure-diaethylester-(2.3)；Diethyl 2,3-bis[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]butanedioate；diethyl 2,3-bis[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]butanedioate
• CAS: 96771-92-5
• 化学式: C₃₈H₅₄O₆
• 分子量: 606.843
• InChiKey: XPCAQZJBEXEWNL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9
• 重原子数：
  44
• 可旋转键数：
  13
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.58
• 拓扑面积：
  86.7
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  1,4-Bis-<4-oxo-3,5-di-tert.-butyl-cyclohexadien-(2,5)-yliden-(1)>-butan-dicarbonsaeure-diaethylester-(2.3) 在 铂 氢气 作用下， 生成 1.4-Bis-<4-hydroxy-3.5-di-tert.-butyl-phenyl>-butan-dicarbonsaeure-diaethylester-(2.3)
  参考文献：
  名称：

  Mueller,E. et al., Justus Liebigs Annalen der Chemie, 1961, vol. 645, p. 53 - 65

  摘要：

  DOI：
• 作为产物：
  描述：

  3,5-二叔丁基-4-羟基苯甲醛 在 哌啶 、 吡啶 、 氢氧化钾 、 potassium hexacyanoferrate(III) 作用下， 生成 1,4-Bis-<4-oxo-3,5-di-tert.-butyl-cyclohexadien-(2,5)-yliden-(1)>-butan-dicarbonsaeure-diaethylester-(2.3)
  参考文献：
  名称：

  Mueller,E. et al., Justus Liebigs Annalen der Chemie, 1961, vol. 645, p. 53 - 65

  摘要：

  DOI：

文献信息

• Protective Effects of 4-Hydroxycinnamic Ethyl Ester Derivatives and Related Dehydrodimers against Oxidation of LDL:  Radical Scavengers or Metal Chelators?
  作者：Anne Neudörffer、Jean-Pierre Desvergne、Dominique Bonnefont-Rousselot、Alain Legrand、Maurice-Bernard Fleury、Martine Largeron

  DOI：10.1021/jf052923p

  日期：2006.3.1

  4-Hydroxycinnamate derivatives are known to be potent protectors against oxidation of low-density lipoproteins (LDL), via a combination of free radical scavenging and transition metal chelation. Through a series of 4-hydroxycinnamic ethyl ester derivatives and related 8-8 dehydrodimers, we have tried to bring out the structural requirements for radical scavenging and cupric ion chelation. We found that the monomeric compounds, except for highly lipophilic tert-butyl derivative 3, exhibited rather low radical scavenging properties. Furthermore, they did not chelate copper but, in contrast, reduced cupric ion to cuprous ion, affording the related 8-8 dehydrodimers, for which they could be considered as precursors in vitro. In the copper-dependent human LDL oxidation in vitro, the cyclic 8-8 dehydrodimer forms behaved essentially as efficient copper chelators, while related noncyclic 8-8 forms, which were found to be the best protectors, mainly acted as radical scavengers.
• Mueller,E. et al., Justus Liebigs Annalen der Chemie, 1961, vol. 645, p. 53 - 65
  作者：Mueller,E. et al.

  DOI：——

  日期：——