2-[benzyl-(2-hydroxy-ethyl)-amino]-5-methyl-[1,4]benzoquinone | 153309-60-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2-[benzyl-(2-hydroxy-ethyl)-amino]-5-methyl-[1,4]benzoquinone
• 英文别名: 2-[Benzyl-(2-hydroxy-aethyl)-amino]-5-methyl-[1,4]benzochinon；2-[benzyl(2-hydroxyethyl)amino]-5-methylcyclohexa-2,5-diene-1,4-dione
• CAS: 153309-60-5
• 化学式: C₁₆H₁₇NO₃
• 分子量: 271.316
• InChiKey: XPCHDOWCAOWVND-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  20
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  57.6
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2-[benzyl-(2-hydroxy-ethyl)-amino]-5-methyl-[1,4]benzoquinone 以 氘代二甲亚砜 为溶剂， 生成 4-Benzyl-8a-hydroxy-7-methyl-3,4-dihydro-2H,8aH-benzo[1,4]oxazin-6-one
  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
• 作为产物：
  描述：

  4-Benzyl-8a-hydroxy-7-methyl-3,4-dihydro-2H,8aH-benzo[1,4]oxazin-6-one 以 氘代二甲亚砜 为溶剂， 生成 2-[benzyl-(2-hydroxy-ethyl)-amino]-5-methyl-[1,4]benzoquinone
  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

• Reactions of hydroxyethylamino-1,4-benzoquinones with 2,4,6-trimethylbenzonitrile oxide, II
  作者：Manfred Schubert-Zsilavecz、Dagmar Gusterhuber、Werner Likussar

  DOI：10.1007/bf00810029

  日期：1993.11

  3,4,9a,9b-Tetrahydro-2H-1,2-oxazolo[5,4-h]1,4-benzoxazin-6(6aH)-ons 5a-c were obtained by the reaction of hydroxyethylamino-1,4-benzoquinones 2a-c with nitrile oxide 3. The structures of the cycloadducts were elucidated NMR techniques including inverse longe-range C-13,H-1-experiments and homonuclear NOE difference spectroscopy.
• SCHUBERT-ZSILAVECZ, MANFRED, MONATSH. CHEM., 122,(1991) N-2, C. 51-57
  作者：SCHUBERT-ZSILAVECZ, MANFRED

  DOI：——

  日期：——
• 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