8-(α-acetylamino-β-methyl-β-phenyl-propionyloxy)-9,10-epoxy-9-methyl-2E,4Z,6E-decatrienoic acid | 85146-09-4

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 8-(α-acetylamino-β-methyl-β-phenyl-propionyloxy)-9,10-epoxy-9-methyl-2E,4Z,6E-decatrienoic acid
• 英文别名: AK-toxin I；(2E,4Z,6E)-8-(2-acetamido-3-phenylbutanoyl)oxy-8-(2-methyloxiran-2-yl)octa-2,4,6-trienoic acid
• CAS: 85146-09-4
• 化学式: C₂₃H₂₇NO₆
• 分子量: 413.47
• InChiKey: HGSOUJPIFSDBKJ-OUYMFVGOSA-N

物化性质

• 沸点：
  656.0±55.0 °C(Predicted)
• 密度：
  1.205±0.06 g/cm3(Predicted)
• 物理描述：
  Solid
• 熔点：
  168°C

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  30
• 可旋转键数：
  11
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  105
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  8-(α-acetylamino-β-methyl-β-phenyl-propionyloxy)-9,10-epoxy-9-methyl-2E,4Z,6E-decatrienoic acid 在 platinum(IV) oxide 氢气 作用下， 以 甲醇 为溶剂， 生成 8-(2-Acetylamino-3-phenyl-butyryloxy)-8-(2-methyl-oxiranyl)-octanoic acid
  参考文献：
  名称：

  Structure elucidation of AK-toxins, host-specific phytotoxic metabolites produced by alternaria kikuchiana tanaka

  摘要：

  The structures of 2 host-specific phytotoxic metabolites, AK-toxin I and II, isolated from culture broth of A. kikuchiana Tanaka (the fungus causing black spot disease of Japanese pear) were the ester consisting of N-acetyl-.beta.-methylphenylalanine and 9,10-epoxy-8-hydroxy-9-methyl-2E,4Z,6E-decatrienoic acid and its .beta.-demethyl derivative.

  DOI：

  10.1016/s0040-4039(00)85630-0

文献信息

• Structure elucidation of AK-toxins, host-specific phytotoxic metabolites produced by alternaria kikuchiana tanaka
  作者：Tadakazu Nakashima、Tamio Ueno、Hiroshi Fukami

  DOI：10.1016/s0040-4039(00)85630-0

  日期：1982.1

  The structures of 2 host-specific phytotoxic metabolites, AK-toxin I and II, isolated from culture broth of A. kikuchiana Tanaka (the fungus causing black spot disease of Japanese pear) were the ester consisting of N-acetyl-.beta.-methylphenylalanine and 9,10-epoxy-8-hydroxy-9-methyl-2E,4Z,6E-decatrienoic acid and its .beta.-demethyl derivative.