CAS: 905929-95-5; (1R,2S,3R,4R,4As,8Ar)-2-(Benzoyloxy)-3-Hydroxy-3,4,8,8A-Tetramethyl-4-((E)-2-(5-Oxo-2,5-Dihydrofuran-3-yl)Vinyl)-1,2,3,4,4A,5,6,8A-Octahydronaphthalen-1-Yl Nicotinate

• 英文名称(1R,2S,3R,4R,4As,8Ar)-2-(Benzoyloxy)-3-Hydroxy-3,4,8,8A-Tetramethyl-4-((E)-2-(5-Oxo-2,5-Dihydrofuran-3-yl)Vinyl)-1,2,3,4,4A,5,6,8A-Octahydronaphthalen-1-Yl Nicotinate
• 中文名称半枝莲碱 B
• IUPAC名称(1R,2S,3R,4R,4aS,8aR)-2-(benzoyloxy)-3-hydroxy-3,4,8,8a-tetramethyl-4-((E)-2-(5-oxo-2,5-dihydrofuran-3-yl)vinyl)-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl nicotinate
• 其它别名Scutebarbatine B; 3-Pyridinecarboxylic Acid, (1R,2S,3R,4R,4As,8Ar)-2-(Benzoyloxy)-4-[(1E)-2-(2,5-Dihydro-5-Oxo-3-Furanyl)Ethenyl]-1,2,3,4,4A,5,6,8A-Octahydro-3-Hydroxy-3,4,8,8A-Tetramethyl-1-Naphthalenyl Ester
• CAS编号905929-95-5
• MFCD编号:MFCD14155632
• 分子式:C33H35NO7分子量:557.64
• 产品CID: 1939302
• 产品分类天然产物 → 萜类

• 相似结构搜索
• InChIKey: QSKVSBUCFQUTSW-IWSWVWQKSA-N
• InChI=1S/C33H35NO7/c1-21-10-8-14-25-31(2,16-15-22-18-26(35)39-20-22)33(4,38)28(41-29(36)23-11-6-5-7-12-23)27(32(21,25)3)40-30(37)24-13-9-17-34-19-24/h5-7,9-13,15-19,25,27
• 计算化学: 氢键受体数8.0氢键供体数1.0可旋转键数8.0

物理性质

• 熔点151-153 °C
• 沸点726.8±60.0 °C(预测)
• 闪点393.4 °C
• 密度1.29±0.1 g/cm3(预测)
• pKa:13.26±0.70(预测)
• PSA:112.02
• LogP:5.0055
• 折射率1.617
• 蒸汽压3.56E-22 mmHg at 25 °C
• 溶解性Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
• 外观形态粉末

MSDS等安全信息

• 危险描述H303 May be harmful if swallowed+H313 Skin contact may be harmful+H333 Inhalation may be harmful to the body
• 防范说明P264+P280+P305+P351+P338+P337+P313
• 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
  2901241000-1,3-丁二烯
  2905122000-异丙醇
• 💡 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