扇贝毒素1 | 97564-90-4

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 大环内酯类和类似物
• 中文名称: 扇贝毒素1
• 中文别名: 2-二羟硼基-5-氟苯甲酸
• 英文名称: PTX-1
• 英文别名: Pectenotoxin 1；(1S,2R,5R,7R,8E,10E,12R,14S,16R,19R,20S,24R,27S,28S,29R,32R,33R,35S)-14-[(2S,3R,4R)-2,3-dihydroxy-4-methyloxan-2-yl]-28-hydroxy-35-(hydroxymethyl)-5,7,9,19,29-pentamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.11,35.12,5.120,24.124,27.129,32.012,16]tritetraconta-8,10-diene-18,31-dione
• CAS: 97564-90-4
• 化学式: C₄₇H₇₀O₁₅
• 分子量: 875.064
• InChiKey: KJWMGLBVDNMNQW-VWTMXFPPSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  62
• 可旋转键数：
  2
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.87
• 拓扑面积：
  198
• 氢给体数：
  4
• 氢受体数：
  15

反应信息

• 作为反应物：
  描述：

  扇贝毒素1 在 三氟乙酸 作用下， 以 水 、 乙腈 为溶剂， 以29%的产率得到pectenotoxin 8
  参考文献：
  名称：

  Identification and Characterization of Pectenotoxin (PTX) 4 and PTX7 as Spiroketal Stereoisomers of Two Previously Reported Pectenotoxins

  摘要：

  Pectenotoxins (PTXs) isolated from the scallop Patinopecten yessoensis were shown to be involved in an episode of diarrhetic shellfish poisoning (DSP). A total of eight analogues (PTX1-PTX7 and PTX10) have been isolated to date, and the structures of four of these analogues (PTX1, PTX2, PTX3, and PTX6) have already been elucidated. Here, we report the characterization of PTX4 and PTX7 as 7-epi-PTX1 and 7-epi-PTX6, respectively, on the basis of NMR data and an acid-catalyzed chemical interconversion. The structures of two new artifacts, PTX8 and PTX9, produced following this treatment are also reported.

  DOI：

  10.1021/jo971310b