methyl (1S,2R,9R,17R)-12-methoxy-5,18-dimethyl-10-oxa-7-thia-18-azahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-6-carboxylate | 243465-31-8

• 分子结构分类: 有机化合物 - 生物碱及其衍生物 - 吗啡烷
• 英文名称: methyl (1S,2R,9R,17R)-12-methoxy-5,18-dimethyl-10-oxa-7-thia-18-azahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-6-carboxylate
• CAS: 243465-31-8
• 化学式: C₂₃H₂₅NO₄S
• 分子量: 411.522
• InChiKey: HNKIHWWXNCLENP-ORUILCKDSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  29
• 可旋转键数：
  3
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.52
• 拓扑面积：
  76.2
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  methyl (1S,2R,9R,17R)-12-methoxy-5,18-dimethyl-10-oxa-7-thia-18-azahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-6-carboxylate 在 sodium hydroxide 、 草酰氯 作用下， 以 二氯甲烷 为溶剂， 反应 18.0h， 生成
  参考文献：
  名称：

  Synthesis and NMR Characterization of a Novel Class of Thienomorphinans

  摘要：

  Synthesis of four novel thieno derivatives 4-7 featuring the codeine skeletal backbone is reported, Characterization by H-1 and C-13 NMR is also discussed, along with binding profile for opioid receptors.

  DOI：

  10.1021/ol990693s
• 作为产物：
  描述：

  7-acetyldihydrocodeinone 在 盐酸 、 sodium methylate 作用下， 以 甲醇 为溶剂， 反应 168.0h， 生成 methyl (1S,2R,9R,17R)-12-methoxy-5,18-dimethyl-10-oxa-7-thia-18-azahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-6-carboxylate
  参考文献：
  名称：

  Synthesis and NMR Characterization of a Novel Class of Thienomorphinans

  摘要：

  Synthesis of four novel thieno derivatives 4-7 featuring the codeine skeletal backbone is reported, Characterization by H-1 and C-13 NMR is also discussed, along with binding profile for opioid receptors.

  DOI：

  10.1021/ol990693s

文献信息

• Synthesis and NMR Characterization of a Novel Class of Thienomorphinans
  作者：Silvano Ronzoni、Alberto Cerri、Giulio Dondio、Giovanni Fronza、Paola Petrillo、Luca F. Raveglia、Pier Andrea Gatti

  DOI：10.1021/ol990693s

  日期：1999.8.1

  Synthesis of four novel thieno derivatives 4-7 featuring the codeine skeletal backbone is reported, Characterization by H-1 and C-13 NMR is also discussed, along with binding profile for opioid receptors.