4-Benzyl-8a-hydroxy-7-methyl-3,4-dihydro-2H,8aH-benzo[1,4]oxazin-6-one | 133712-67-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并恶嗪类
• 英文名称: 4-Benzyl-8a-hydroxy-7-methyl-3,4-dihydro-2H,8aH-benzo[1,4]oxazin-6-one
• 英文别名: 4-Benzyl-8a-hydroxy-7-methyl-2,3-dihydro-1,4-benzoxazin-6-one
• CAS: 133712-67-1
• 化学式: C₁₆H₁₇NO₃
• 分子量: 271.316
• InChiKey: NDPARILRNZGMFC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  20
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  49.8
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  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
• 作为产物：
  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

文献信息

• Zur Umsetzung von 3,4-Dihydro-8a-methoxy-2H-1,4-benzoxazin-6(8aH)-onen mit Diazoalkanen, 1. Mitt.
  作者：Manfred Schubert-Zsilavecz

  DOI：10.1007/bf00815165

  日期：——

  3,4-Dihydro-8a-methoxy-2H-1,4-benzoxazin-6(8a')-ones - quinol derivatives of 2-hydroxyethylamino-1, 4-benzoquinones - react with diazoalkanes to yield 2,3,9a,9b-Tetrahydro-9H-pyrazolo[3,4-h]-1, 4-benzoxazin-6(6 aH)-ones (3). Their structures were established on basis of NMR-techniques including two-dimensional experiments. The orientation phenomena of the reaction is discussed.
• 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