CAS: 18456-03-6; (1'R,3R,3A'R,4'S,7'S,7A'R)-1'-Acetoxy-3A',4'-Dimethyl-4-Methylene-2-Oxodecahydro-2H-Spiro[furan-3,2'-Inden]-7'-Yl (Z)-3-(Methylthio)Acrylate

• 英文名称(1'R,3R,3A'R,4'S,7'S,7A'R)-1'-Acetoxy-3A',4'-Dimethyl-4-Methylene-2-Oxodecahydro-2H-Spiro[furan-3,2'-Inden]-7'-Yl (Z)-3-(Methylthio)Acrylate
• 中文名称蜂斗菜内酯 D
• IUPAC名称(1'R,3R,3a'R,4'S,7'S,7a'R)-1'-acetoxy-3a',4'-dimethyl-4-methylene-2-oxodecahydro-2H-spiro[furan-3,2'-inden]-7'-yl (Z)-3-(methylthio)acrylate
• 其它别名S-Fukinolide; (-)-Bakkenolide D; (1'R,3R,7'Aβ)-1'β-Acetoxy-3'Aβ,4'β-Dimethyl-4-Methylene-7'α-[[(2Z)-3-(Methylthio)Acryloyl]Oxy]Spiro[oxolane-3,2'-Hydrindane]-2-One; (Z)-3-Methylthiopropenoic Acid [(3R,3'Aα)-3'α-Acetoxy-4,5,1',3',3'A,4',5',6',7',7'A-Decahydro-7'α,7'Aα-Dimethyl-4-Methylene-2-Oxospiro[furan-3(2H),2'-[2H]Inden]-4'β-Yl] Ester; S-Fukinolid; Bakkenolide D; 2-Propenoic Acid, 3-(Methylthio)-, (2'R,3'R,3'Ar,4'S,7'S,7'Ar)-3'-(Acetyloxy)Decahydro-7',7'A-Dimethyl-4-Methylene-2-Oxospiro[furan-3(2H),2'-[2H]Inden]-4'-Yl Ester, (2Z)-; Spironolactone Ep Impurity 14
• CAS编号18456-03-6
• MFCD编号:MFCD32003965
• 分子式:C21H28O6S分子量:408.52
• 产品CID: 945646
• 产品分类天然产物 → 倍半萜

• 相似结构搜索
• 产品信息参考;;;;
• InChIKey: LWHLMCCRIWZBQO-PDSBHGERSA-N
• InChI=1S/C21H28O6S/c1-12-6-7-15(27-16(23)8-9-28-5)17-18(26-14(3)22)21(11-20(12,17)4)13(2)10-25-19(21)24/h8-9,12,15,17-18H,2,6-7,10-11H2,1,3-5H3/b9-8-/t12-,15-,17+,18+,20+
• 计算化学: 氢键受体数7.0氢键供体数0.0可旋转键数6.0

物理性质

• 熔点200-201 °C
• 沸点539.1±50.0 °C(预测)
• 密度1.23±0.1 g/cm3(预测)
• PSA:104.2
• LogP:3.2621
• 溶解性Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
• 外观形态粉末
• 储存条件室温
• 产品应用该化合物用作研究过敏脊髓炎.

MSDS等安全信息

• 危险描述H303May be harmful if swallowed+H313Skin contact may be harmful+H333Inhalation may be harmful to the body
• 防范说明P264+P280+P305+P351+P338+P337+P313
• 危险品标志Xi
• 安全声明H303+H313+H333

合成工艺路线路线简述

海关参考信息

• 2901210000-乙烯
  2901220000-丙烯
  2905122000-异丙醇
  2905399001-1,3-丙二醇
• 💡 提示：海关信息按照顺序优先匹配，如需确认的海关信息，请参考相关资料。
• 详情请参考：📖 海关编码查询和海关进出口税则

其他信息查阅

• ➥ 象形图和危险代码
• ➥ 防范代码详解
• ➥ 危险代码说明
• ➥ Globally Harmonized System
• ➥ REACH监管