CAS: 509-20-6; Aconine

英文名称Aconine
中文名称乌头原碱
IUPAC名称(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol
其它别名Aconine(6CI,7CI); 11aH-12,3,6a-Ethanylylidene-7,9-methanonaphth[2,3-b]az°Cine,aconitane-3,8,13,14,15-pentol deriv.; Jesaconine
CAS编号509-20-6
MFCD编号:MFCD01673464
EINECS号:112-353-9
FDA UNII编号:GNS9EEX31X
分子式:C25H41NO9分子量:499.6
产品CID: 1498000
产品分类生物化工 → 中草药成分

相似结构搜索
InChIKey: SQMGCPHFHQGPIF-IULQPODNSA-N
1S/C25H41NO9/c1-6-26-9-22(10-32-2)12(27)7-13(33-3)24-11-8-23(30)19(28)14(11)25(31,20(29)21(23)35-5)15(18(24)26)16(34-4)17(22)24/h11-21,27-31H,6-10H2,1-5H3/t11-,12-,13+,14
计算化学: 氢键受体数10.0氢键供体数5.0可旋转键数6.0

物理性质

熔点129-131 °C
沸点626.1±55.0 °C at 760 mmHg
闪点332.4±31.5 °C
密度1.4±0.1 g/cm3
PH:D +23°
pKa:9.52(at 25°C)
PSA:141.31
LogP:-1.63
折射率1.624
蒸汽压0.0±4.1 mmHg at 25°C
溶解性Chloroform (Slightly), DMSO (Slightly)
外观形态类白色至淡黄色固体
储存条件-20°C 冷藏

MSDS等安全信息

GHS象形图
GHS符号GHS06;
注释: Skull and crossbones
危险类别急性毒性类别2(吸入)
急性毒性类别2(经口)
警示词Danger(危险)
危险描述H330 |吸入致命.
H300 |吞咽致命.
防范说明P264Thoroughly clean after treatmentP280Wear protective gloves/Wear protective clothing/Wear protective goggles/Wear a protective maskP305If it enters the eyesP351Rinse carefully with water for a few minutesP338Remove the contact lens(If any)And easy to operate,Continue flushingP337If eye irritation persistsP313Obtain medical advice/care
安全声明H303May be harmful if swallowed+H313Skin contact may be harmful+H333Inhalation may be harmful to the body

欧盟法规

C&L通报

上下游产品

acotinine aconitine Mesaconine

合成工艺路线路线简述

📜Alkaline Earth Salt Of/The/ Methylsulfuric Acid 在盐酸,水体系中,获得 Aconine
参考文献:The Aconite Alkaloids. Xxix. Some Oxidation Products Of Lycoctonine
标题:The Aconite Alkaloids. Xxix. Some Oxidation Products Of Lycoctonine
摘要:
Doi:10.1246/Bcsj.32.819