Acetic acid 2-[(2-acetoxy-ethyl)-(4-methyl-3,6-dioxo-cyclohexa-1,4-dienyl)-amino]-ethyl ester

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: Acetic acid 2-[(2-acetoxy-ethyl)-(4-methyl-3,6-dioxo-cyclohexa-1,4-dienyl)-amino]-ethyl ester
• 英文别名: 2,5-Cyclohexadiene-1,4-dione, 2-[bis[2-(acetyloxy)ethyl]amino]-5-methyl-；2-[2-acetyloxyethyl-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]ethyl acetate
• 化学式: C₁₅H₁₉NO₆
• 分子量: 309.319
• InChiKey: LGXOILVGCCCLGF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.5
• 重原子数：
  22
• 可旋转键数：
  9
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  90
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  2-(Bis-hydroxyaethyl)-amino-5-methylbenzochinon-1,4 、 乙酸酐 在 sodium acetate 作用下， 反应 0.25h， 生成 Acetic acid 2-[(2-acetoxy-ethyl)-(4-methyl-3,6-dioxo-cyclohexa-1,4-dienyl)-amino]-ethyl ester
  参考文献：
  名称：

  NMR-spektroskopische und massenspektrometrische Untersuchung der Struktur und L�sungsgleichgewichte von Hydroxyethylaminotoluchinonen

  摘要：

  The constitution of hydroxyethylaminotoluquinones have been assigned by means of modern NMR-techniques. The solution equilibria constants have been determined by recording H-1-NMR spectra at different temperatures. The reaction of compounds 2a1 and 2c1 with acetic anhydride leads to the corresponding acetyl derivatives with quinone skeleton. The mass spectra of 2a1-c1 are discussed on basis of the fragmentation pattern.

  DOI：

  10.1007/bf00814151

文献信息

• NMR-spektroskopische und massenspektrometrische Untersuchung der Struktur und L�sungsgleichgewichte von Hydroxyethylaminotoluchinonen
  作者：M. Schubert-Zsilavecz、J. Reiner

  DOI：10.1007/bf00814151

  日期：1993.10

  The constitution of hydroxyethylaminotoluquinones have been assigned by means of modern NMR-techniques. The solution equilibria constants have been determined by recording H-1-NMR spectra at different temperatures. The reaction of compounds 2a1 and 2c1 with acetic anhydride leads to the corresponding acetyl derivatives with quinone skeleton. The mass spectra of 2a1-c1 are discussed on basis of the fragmentation pattern.

表征谱图