9,10,11,12,18,18,18,11',12'-Decadeutero-macralstonidin | 17801-01-3

• 分子结构分类: 有机化合物 - 生物碱及其衍生物 - 大灵碱生物碱
• 英文名称: 9,10,11,12,18,18,18,11',12'-Decadeutero-macralstonidin
• 英文别名: Macralstonidin；10,21'β-epoxy-1-methyl-9-(21α-methyl-(20αH)-20,21-dihydro-19-nor-alstophyllan-18-yl)-sarpagan-17-ol；[(1S,2R,5S,13S,16E,17R,18R,19S,25S,26R,28S)-16-ethylidene-5,11,30,39-tetramethyl-4,6-dioxa-11,14,30,39-tetrazaundecacyclo[26.10.1.113,17.02,26.05,25.07,23.010,22.012,21.014,19.029,37.031,36]tetraconta-7(23),8,10(22),12(21),29(37),31,33,35-octaen-18-yl]methanol
• CAS: 17801-01-3
• 化学式: C₄₁H₄₈N₄O₃
• 分子量: 644.857
• InChiKey: ZUIDZDKAJCEORF-ULABYDFRSA-N

物化性质

• 熔点：
  270 °C (decomp)
• 密度：
  1.49±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  48
• 可旋转键数：
  1
• 环数：
  12.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  55
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  9,10,11,12,18,18,18,11',12'-Decadeutero-macralstonidin 生成 Macralstonidinal
  参考文献：
  名称：

  Über die Konstitution des Macralstonidins. 124. Mitteilung über Alkaloide

  摘要：

  AbstractThe alkaloid macralstonidine, which was originally isolated from Alstonia macrophylla WALL. by T. M. SHARP in 1934, has the molecular formula C41H48O3N4. The hydrolysis of this dimeric alkaloid yielded the macroline derivative 5, N(a)‐methyl‐sarpagine (6) and formaldehyde. Partial acid cleavage under deuterating conditions gave 5‐d9, 6‐d3 and decadeuterated macralstonidine. On the basis of spectral data, particularly an analysis of the mass spectra of macralstonidine and its decadeutero derivative, structure 2 has been elucidated for this alkaloid.

  DOI：

  10.1002/hlca.19670500727