5'alpha(S)-仲-丁基-12'-羟基-2'-异丙基麦角它曼-3',6',18-三酮 | 20315-46-2

• 分子结构分类: 有机化合物 - 生物碱及其衍生物 - 麦角林及其衍生物
• 中文名称: 5'alpha(S)-仲-丁基-12'-羟基-2'-异丙基麦角它曼-3',6',18-三酮
• 中文别名: 麦角隐亭
• 英文名称: 5'alpha(S)-sec-Butyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione
• 英文别名: (6aR,9R)-N-[(1S,2S,4R,7S)-7-[(2S)-butan-2-yl]-2-hydroxy-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
• CAS: 20315-46-2
• 化学式: C₃₂H₄₁N₅O₅
• 分子量: 575.7
• InChiKey: YYWXOXLDOMRDHW-SDMXVIBFSA-N

物化性质

• 熔点：
  173° (dec)
• 比旋光度：
  D20 -98° (c = 0.5 in pyridine); -179° (c = 0.5 in chloroform)
• 沸点：
  861.5±65.0 °C(Predicted)
• 密度：
  1.38±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  42
• 可旋转键数：
  5
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.59
• 拓扑面积：
  118
• 氢给体数：
  3
• 氢受体数：
  6

安全信息

• 危险等级：
  6.1(b)
• 包装等级：
  III
• 危险类别：
  6.1(b)

反应信息

• 作为反应物：
  描述：

  麦角克碱 、 5'alpha(S)-仲-丁基-12'-羟基-2'-异丙基麦角它曼-3',6',18-三酮 、 Ergocorninin 、 磷酸 、 乙醇 生成 α-ergocryptine phosphate
  参考文献：
  名称：

  SCHIRUTSCHKA, RUDOLF;WOLF, INGRID;HEIDENBLUTH, KARLHEINZ

  摘要：

  DOI：

文献信息

• [EN] SPIROLACTAM CGRP RECEPTOR ANTAGONISTS<br/>[FR] ANTAGONISTES DE RÉCEPTEUR DE CGRP À BASE DE SPIROLACTAME
  申请人：MERCK SHARP & DOHME

  公开号：WO2013169567A1

  公开（公告）日：2013-11-14

  The present invention is directed to spirolactam analogues which are antagonists of CGRP receptors and useful in the treatment or prevention of diseases in which CGRP is involved, such as migraine. The invention is also directed to pharmaceutical compositions comprising these compounds and the use of these compounds and compositions in the prevention or treatment of such diseases in which CGRP is involved.

  本发明涉及螺内酰胺类似物，其为CGRP受体拮抗剂，可用于治疗或预防涉及CGRP的疾病，如偏头痛。该发明还涉及包含这些化合物的药物组合物，以及在预防或治疗涉及CGRP的这类疾病中使用这些化合物和组合物。
• [EN] IMIDAZOLINONE DERIVATIVES AS CGRP RECEPTOR ANTAGONISTS<br/>[FR] DÉRIVÉS D'IMIDAZOLINONE EN TANT QU'ANTAGONISTES DE RÉCEPTEURS CGRP
  申请人：MERCK SHARP & DOHME

  公开号：WO2010077752A1

  公开（公告）日：2010-07-08

  The present invention is directed to imidazolinone derivatives which are antagonists of CGRP receptors and useful in the treatment or prevention of diseases in which CGRP is involved, such as migraine. The invention is also directed to pharmaceutical compositions comprising these compounds and the use of these compounds and compositions in the prevention or treatment of such diseases in which CGRP is involved.

  本发明涉及嘧啶啉酮衍生物，其为CGRP受体拮抗剂，可用于治疗或预防涉及CGRP的疾病，如偏头痛。该发明还涉及包含这些化合物的药物组合物，以及在预防或治疗涉及CGRP的这类疾病中使用这些化合物和组合物。
• PIPERIDINONE CARBOXAMIDE AZAINDANE CGRP RECEPTOR ANTAGONISTS
  申请人：Bell Ian M.

  公开号：US20120122899A1

  公开（公告）日：2012-05-17

  The present invention is directed to piperidinone carboxamide azaindane derivatives which are antagonists of CGRP receptors and useful in the treatment or prevention of diseases in which the CGRP is involved, such as migraine. The invention is also directed to pharmaceutical compositions comprising these compounds and the use of these compounds and compositions in the prevention or treatment of such diseases in which CGRP is involved.

  本发明涉及哌啶酮羧酰胺吖啶衍生物，它们是CGRP受体拮抗剂，可用于治疗或预防CGRP参与的疾病，如偏头痛。该发明还涉及包含这些化合物的药物组合物，以及在预防或治疗CGRP参与的这类疾病中使用这些化合物和组合物。
• [EN] FUSED HETEROCYCLIC AZAINDANE CARBOXAMIDE CGRP RECEPTOR ANTAGONISTS<br/>[FR] ANTAGONISTES AZAINDANE CARBOXAMIDES HÉTÉROCYCLIQUES FUSIONNÉS DE RÉCEPTEURS DU CGRP
  申请人：MERCK SHARP & DOHME

  公开号：WO2013066360A1

  公开（公告）日：2013-05-10

  The present invention is directed to fused heterocyclic azaindane carboxamide derivatives which are antagonists of CGRP receptors and useful in the treatment or prevention of diseases in which the CGRP is involved, such as migraine. The invention is also directed to pharmaceutical compositions comprising these compounds and the use of these compounds and compositions in the prevention or treatment of such diseases in which CGRP is involved.

  本发明涉及融合的杂环氮吲哚羧酰胺衍生物，其为CGRP受体拮抗剂，在治疗或预防涉及CGRP的疾病，如偏头痛方面有用。该发明还涉及包含这些化合物的药物组合物，以及在预防或治疗涉及CGRP的这类疾病中使用这些化合物和组合物。
• [EN] PYRIDINE CGRP RECEPTOR ANTAGONISTS<br/>[FR] ANTAGONISTES DE RÉCEPTEUR DE CGRP À BASE DE PYRIDINE
  申请人：MERCK SHARP & DOHME

  公开号：WO2013169563A1

  公开（公告）日：2013-11-14

  The present invention is directed to pyridine derivatives which are antagonists of CGRP receptors and useful in the treatment or prevention of diseases in which CGRP is involved, such as migraine. The invention is also directed to pharmaceutical compositions comprising these compounds and the use of these compounds and compositions in the prevention or treatment of such diseases in which CGRP is involved.

  本发明涉及吡啶衍生物，其为CGRP受体拮抗剂，在治疗或预防涉及CGRP的疾病，如偏头痛等方面有用。该发明还涉及包含这些化合物的药物组合物，以及在预防或治疗涉及CGRP的这类疾病中使用这些化合物和组合物。