3-(Bromomethyl)-5-<2-<4,5-dimethoxy-3-(4-formylphenoxy)phenyl>-1-ethyl>isoxazole | 152035-75-1

• 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: 3-(Bromomethyl)-5-<2-<4,5-dimethoxy-3-(4-formylphenoxy)phenyl>-1-ethyl>isoxazole
• CAS: 152035-75-1
• 化学式: C₂₁H₂₀BrNO₅
• 分子量: 446.298
• InChiKey: NRYPTQQNUOICHE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.98
• 重原子数：
  28.0
• 可旋转键数：
  9.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  70.79
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  3-(Bromomethyl)-5-<2-<4,5-dimethoxy-3-(4-formylphenoxy)phenyl>-1-ethyl>isoxazole 在 platinum(IV) oxide 、 镍 potassium tert-butylate 、 氢气 、 溶剂黄146 作用下， 以 甲醇 、 氯仿 、 N,N-二甲基甲酰胺 、 乙腈 为溶剂， 反应 52.0h， 生成 (Z)-4,5,10-Trimethoxy-2-oxa-tricyclo[13.2.2.1^3,7]icosa-1(18),3(20),4,6,10,15(19),16-heptaen-12-one
  参考文献：
  名称：

  Synthesis and revised structure of garuganin III

  摘要：

  Macrocyclic beta-methoxy enones 6 and 1-3, i.e., garuganin III and its constitutional and stereoisomers, were synthesized using an isoxazole synthon for the introduction of the beta-methoxy enone function. Ring closure was accomplished by an intramolecular Wittig reaction. Compound 6 rather than 1, as suggested previously, was found to have an H-1-NMR spectrum and a mp identical to those of garuganin III.

  DOI：

  10.1021/jo00076a036
• 作为产物：
  描述：

  3-(Methoxycarbonyl)-5-<2-<4,5-dimethoxy-3-<4-(dimethoxymethyl)phenoxy>phenyl>-1-ethyl>isoxazole 在 lithium aluminium tetrahydride 、 二溴亚砜 作用下， 以 四氢呋喃 、 苯 为溶剂， 反应 4.0h， 生成 3-(Bromomethyl)-5-<2-<4,5-dimethoxy-3-(4-formylphenoxy)phenyl>-1-ethyl>isoxazole
  参考文献：
  名称：

  Synthesis and revised structure of garuganin III

  摘要：

  Macrocyclic beta-methoxy enones 6 and 1-3, i.e., garuganin III and its constitutional and stereoisomers, were synthesized using an isoxazole synthon for the introduction of the beta-methoxy enone function. Ring closure was accomplished by an intramolecular Wittig reaction. Compound 6 rather than 1, as suggested previously, was found to have an H-1-NMR spectrum and a mp identical to those of garuganin III.

  DOI：

  10.1021/jo00076a036