55869-99-3

• 常用中文名：山莨菪碱
• 常用英文名：Anisodamine
• CAS号：55869-99-3
• 分子式：C₁₇H₂₃NO₄
• 分子量：305.36900
• 相关类别： 原料药 神经系统用药 拟胆碱药
• 发布时间：2018-02-08 08:00:00
• 更新时间：2026-07-02 03:25:29
• Anisodamine是一种抗胆碱能剂和α1肾上腺素受体拮抗剂，用于治疗急性循环性休克，也是在茄科某些植物中发现的一种天然存在的托烷类生物碱。

名称

• 中文名: 山莨菪碱
• 英文名: (-)-Anisodamine
• 中文别名: 东莨菪碱杂质6; 6-羟基东莨菪碱; 硫酸阿托品杂质E; 阿托品杂质E(非对映异构体混合物)(7-羟基丝氨酸); 阿托品 杂质 E(非对映体混合物)(7-羟基天仙胺); 阿托品杂质4(阿托品杂质D); 阿托品杂质E(7-羟基莨菪碱); 山莨菪碱,10 MM DMSO 溶液; 阿托品杂质E(非对映异构体混合物); 阿托品杂质E; 阿托品杂质E(7-羟基山莨菪碱); 阿托品杂质D; 7-羟基莨菪碱; HYOSCINE(ATROPINE-SULFATE-杂质E); 6-BETA-羟基莨菪碱; 阿托品杂质E(非对映异构体混合物)(7-羟基莨菪碱); 6-羟基莨菪碱
• 英文别名: Atropine Impurity E (Mixture of Diastereomers) (7-Hydroxyhyoscyamine); Atropine Impurity E(7-Hydroxyhyoscyamine); Anisodamine (6-hydroxy Hyoscyamine); Atropine iMpurity E (7-hydroxyhyoscyaMine); 6-β-Hydroxyhyoscyamine; Apoatropine Impurity E; 6-β-Hydroxyhyoscyamine Acetate saltQ: What is 6-β-Hydroxyhyoscyamine Acetate salt Q: What is the CAS Number of 6-β-Hydroxyhyoscyamine Acetate salt; alpha-(Hydroxymethyl)benzeneacetic acid 6-hydroxy-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester; Benzeneacetic acid, α-(hydroxymethyl)-, (1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, (αS); (αS)-α-Hydroxymethylbenzeneacetic acid (1β,5β)-6β-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-3α-yl ester; Hyoscyamine Impurity C; 6-hydroxy-hyoscyamin; [S,(-)]-α-(Hydroxymethyl)benzeneacetic acid (1R,5R)-6β-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-3α-yl ester; alpha-(hydroxymethyl)-benzeneaceticaci6-hydroxy-8-methyl-8-azabicyclo(3.2; Atropine impurity E; Benzeneacetic acid, alpha-(hydroxymethyl)-, 6-hydroxy-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, (1R-(1-alpha,3-beta(S*),5-alpha,6-alpha)); (1R,3S,5R)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2S)-3-hydroxy-2-phenylpropanoate; (1r-(1-alpha,3-beta(s*),5-alpha,6-alpha))-.1)oct-3-yleste; (1R,3S,5R,6RS)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-3-yl (2S)-3-hydroxy-2-phenylpropanoate; (αS)-α-(Hydroxymethyl)benzeneacetic acid (1R,5R)-6β-hydroxy-8-methyl-8-azabicyclo[3.2.1]octa-3α-yl ester; Anisodamine, 10 mM in DMSO; aceanisodaMine; Hyoscyamine, 6-hydroxy- (6ci, 7ci); 6-beta-hydroxyhyoscyamine; Scopolamine Impurity 6; Benzeneacetic acid, alpha-(hydroxymethyl)-, (1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, (alphas); 6-hydroxyhyoscyamine; (αS)-α-(Hydroxymethyl)benzeneacetic acid (1R,5R)-6β-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-3α-yl ester; Atropine Impurity 5（Atropine Impurity E）; Hyoscyamine Sulfate Impurity 3（Hyoscyamine Sulfate Impurity C）; 6(S)-HydroxyhyoscyamineDiscontinued See H942900

物化性质

• 密度: 1.27
• 沸点: 423.1ºC at 760 mmHg
• 分子式: C₁₇H₂₃NO₄
• 分子量: 305.36900
• 精确质量: 305.16300
• PSA: 70.00000
• LogP: 0.83960
• 外观性状: white to beige
• 折射率: 1.565
• 储存条件: room temp
• 水溶解性: H2O: ≥5mg/mL
• 计算化学:

  1、 疏水参数计算参考值（XlogP）：0.9

  2、 氢键供体数量：2

  3、 氢键受体数量：5

  4、 可旋转化学键数量：5

  5、 互变异构体数量：

  6、 拓扑分子极性表面积（TPSA）：70

  7、 重原子数量：22

  8、 表面电荷：0

  9、 复杂度：396

  10、同位素原子数量：0

  11、确定原子立构中心数量：3

  12、不确定原子立构中心数量：2

  13、确定化学键立构中心数量：0

  14、不确定化学键立构中心数量：0

  15、共价键单元数量：1

生物活性

• 描述: Anisodamine是一种抗胆碱能剂和α1肾上腺素受体拮抗剂,用于治疗急性循环性休克,也是在茄科某些植物中发现的一种天然存在的托烷类生物碱。
• 相关类别:
  信号通路 >> G 蛋白偶联受体/G 蛋白 >> 由mAChR
  信号通路 >> 神经信号通路 >> mAChR
  天然产物 >> 生物碱
  研究领域 >> 神经疾病

毒性和生态

毒理学数据: 急性毒性：小鼠经口LD50：1600mg/kg；小鼠腹膜腔LD50：350mg/kg；小鼠静脉注射LD50：123mg/kg； CHEMICAL IDENTIFICATION RTECS NUMBER : CY1634520 CHEMICAL NAME : Benzeneacetic acid, alpha-(hydroxymethyl)-, 6-hydroxy-8-methyl-8-azabicyclo(3.2.1)oct-3- yl ester, (1R-(1-alpha,3-beta(S*),5-alpha,6-alpha))- CAS REGISTRY NUMBER : 55869-99-3 LAST UPDATED : 198910 DATA ITEMS CITED : 3 MOLECULAR FORMULA : C17-H23-N-O4 HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 1600 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : CHHTAT Zhonghua Yixue Zazhi. Chinese Medical Journal. (China International Book Trading Corp., POB 2820, Beijing, Peop. Rep. China) V.1- 1915- Suspended 1967-72. Volume(issue)/page/year: 53,269,1973 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 350 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : CHHTAT Zhonghua Yixue Zazhi. Chinese Medical Journal. (China International Book Trading Corp., POB 2820, Beijing, Peop. Rep. China) V.1- 1915- Suspended 1967-72. Volume(issue)/page/year: 53,269,1973 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intravenous SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 123 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : CHHTAT Zhonghua Yixue Zazhi. Chinese Medical Journal. (China International Book Trading Corp., POB 2820, Beijing, Peop. Rep. China) V.1- 1915- Suspended 1967-72. Volume(issue)/page/year: 53,269,1973

安全

• 符号: GHS07
• 信号词: Warning
• 危害声明: H302-H319
• 警示性声明: P301 + P312 + P330-P305 + P351 + P338
• 危险品运输编码: NONH for all modes of transport