款冬酮 | 104012-37-5

款冬酮
中文名称:款冬酮
英文名称:Tussilagone
CAS No.:104012-37-5
分子式:C23H34O5 分子量:390.5131
简介
Tussilagone,Tussilago farfara的主要活性成分,具有抗炎作用。Tussilagone 改善葡聚糖硫酸钠诱导的小鼠结肠炎的炎症反应。Tussilagone 抑制盲肠结扎和穿刺导致脓毒症的小鼠的炎症反应,提高其生存率。
名称和标识符
  • MDL:MFCD01709134
  • InChIKey:CFUPNMDNSQIWBB-UKTHLTGXSA-N
  • Inchi:1S/C23H34O5/c1-8-13(4)9-21(26)28-20-11-17(12(2)3)23-18(14(20)5)10-19(25)22(23)15(6)27-16(7)24/h9,12,15,17-18,20,22-23H,5,8,10-11H2,1-4,6-7H3/b13-9+
  • SMILES:O(C(/C(/[H])=C(\C([H])([H])[H])/C([H])([H])C([H])([H])[H])=O)C1([H])C(=C([H])[H])C2([H])C([H])([H])C(C([H])(C([H])(C([H])([H])[H])OC(C([H])([H])[H])=O)C2([H])C([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C1([H])[H])=O
中文别名
  • 款冬酮
  • 款冬素,款冬花素
  • 款冬酮(分析标准品)
  • 款冬酮, 来源于款冬花
  • 款冬素,款冬花素,款冬花酮
  • 款冬酮(款冬素,款冬花素,款冬花酮
英文别名
  • 2-Pentenoic acid,3-methyl-,(1S,3aR,5R,7S,7aS)-1-[(1R)-1-(acetyloxy)ethyl]octahydro-4-methylene-7-(1-methylethyl)-2-oxo-1H-inden-5-ylester, (2E)-
  • [(1R,3aR,5R,7S,7aS)-1-(1-acetyloxyethyl)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-3-methylpent-2-enoate
  • 2-Pentenoic acid,3-methyl-,(1S,3aR,5R,7S,7aS)-1-[(1R)-1-(acetyloxy)ethyl]octahydro-4-methylene...
  • 2-Pentenoic acid,3-methyl-,(1S,3aR,5R,7S,7aS)-1-[(1R)-1-(acetyloxy)ethyl]octahydro-4-methylene-7-(1-methylethyl)-2-oxo-1H-ind
  • Tussilagone
  • L 652469
  • Tussilagone, 98%, from Farfarae Flos
  • [(1R,5R,7S)-1-(1-Acetyloxyethyl)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-
  • [(1S,3Ar,5R,7S,7aS)-1-[(1R)-1-acetyloxyethyl]-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-3-methylpent-2-enoate
  • [1-(1-acetyloxyethyl)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-3-methylpent-2-enoate
  • L-652469
  • HY-N1388
  • DTXSID801318139
  • 2-PENTENOIC ACID, 3-METHYL-, 1-(1-(ACETYLOXY)ETHYL)OCTAHYDRO-4-METHYLENE-7-(1-METHYLETHYL)-2-OXO-1H-INDEN-5-YL ESTER, (1S-(1.ALPHA.(S*),3A.BETA.,5.BETA.(E),7.ALPHA.,7A.ALPHA.))-
  • 2-PENTENOIC ACID, 3-METHYL-, (1S,3AR,5R,7S,7AS)-1-((1R)-1-(ACETYLOXY)ETHYL)OCTAHYDRO-4-METHYLENE-7-(1-METHYLETHYL)-2-OXO-1H-INDEN-5-YL ESTER, (2E)-
  • AC-34378
  • Q27271803
  • CS-0016808
  • AKOS040759061
  • 2-Pentenoic acid, 3-methyl-, 1-(1-(acetyloxy)ethyl)octahydro-4-methylene-7-(1-methylethyl)-2-oxo-1H-inden-5-yl ester, (1S-(1-alpha(S*),3a-beta,5-beta(E),7-alpha,7a-alpha))-
  • 104012-37-5
  • 95N0GBB2SX
  • CCG-268534
  • (7R,14R)-14-Acetoxy-7-((2'E)-3'-methylpent-2'-enoyloxy)-oplopanone
  • 2-Pentenoic acid, 3-methyl-, 1-(1-(acetyloxy)ethyl)octahydro-4-methylene-7-(1-methylethyl)-2-oxo-1H-inden-5-yl ester, (1S-(1alpha(S*),3abeta,5beta(E),7alpha,7aalpha))-
  • UNII-95N0GBB2SX
  • oplopanone, (7R,14R)-14-acetoxy-7-((2E)-3'-methylpent-2'-enoyloxy)-
  • S9180
  • MS-26511
计算特性
  • 精确分子量:390.24100
  • 氢键供体数量:0
  • 氢键受体数量:5
  • 可旋转化学键数量:8
  • 同位素质量:390.24062418 g/mol
  • 重原子数量:28
  • 复杂度:675
  • 同位素原子数量:0
  • 确定原子立构中心数量:5
  • 不确定原子立构中心数量:1
  • 确定化学键立构中心数量:1
  • 不确定化学键立构中心数量:0
  • 共价键单元数量:1
  • 疏水参数计算参考值(XlogP):4.1
  • 互变异构体数量:3
  • 表面电荷:0
  • 拓扑分子极性表面积:69.7
  • 分子量:390.5
实验特性
  • LogP:4.25960
  • PSA:69.67000
  • 折射率:1.501
  • 沸点:471.3±35.0 °C at 760 mmHg
  • 熔点:100-101°C
  • 蒸气压:0.0±1.2 mmHg at 25°C
  • 闪点:200.7±26.0 °C
  • 溶解度:Insuluble (8.2E-3 g/L) (25 ºC),
  • 颜色与性状:Powder
  • 密度:1.07±0.1 g/cm3 (20 ºC 760 Torr),
生产方法和用途
  • 用途:1、款冬酮具有升压,呼吸兴奋作用,提高心肌收缩力,抗血小板聚集作用,钙通道阻断活性,镇咳,祛痰,平喘的作用。
专业数据库参考
参考资料
  • Reaxys RN: