149-64-4

• 常用中文名：丁溴酸东莨菪碱
• 常用英文名：Scopolamine butylbromide
• CAS号：149-64-4
• 分子式：C₂₁H₃₀BrNO₄
• 分子量：440.371
• 相关类别： 原料药 消化系统用药 胃肠解痉药
• 发布时间：2018-08-05 08:31:24
• 更新时间：2024-01-02 11:19:10
• Scopolamine butylbromide是毒蕈碱乙酰胆碱受体(mAChR)拮抗剂,IC50为55.3 nM。

名称

• 中文名: 丁溴东莨菪碱
• 英文名: N-Butylscopolammonium Bromide
• 中文别名: 丁溴酸东莨菪碱
• 英文别名: (1R,2R,4S,5S,7s,9S)-9-Butyl-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.0]nonane bromide; (−)-N-Butylscopolamine bromide (−)-Scopolamine N-butyl bromide Hyoscine N-butyl bromide; EINECS 205-744-1; MFCD00078561; 3-Oxa-9-azoniatricyclo[3.3.1.0]nonane, 9-butyl-7-[(2S)-3-hydroxy-1-oxo-2-phenylpropoxy]-9-methyl-, bromide, (1R,2R,4S,5S)- (1:1); Scopolamine butylbromide; Hyoscine butylbromide; Hyoscinen buty1bromide

物化性质

• 熔点: 142-1440C
• 分子式: C₂₁H₃₀BrNO₄
• 分子量: 440.371
• 精确质量: 439.135803
• PSA: 59.06000
• 外观性状: 白色粉末
• 储存条件:

  密封于干燥阴凉处保存。

• 稳定性:

  常温常压下稳定。

• 水溶解性: H2O: 50 mg/mL
• 计算化学:

  四、计算化学数据：

  1、 氢键供体数量：1

  2、 氢键受体数量：5

  3、 可旋转化学键数量：8

  4、 拓扑分子极性表面积（TPSA）：59.1

  5、 重原子数量：27

  6、 表面电荷：0

  7、 复杂度：500

  8、 同位素原子数量：0

  9、 确定原子立构中心数量：3

  10、 不确定原子立构中心数量：2

  11、 确定化学键立构中心数量：0

  12、 不确定化学键立构中心数量：0

  13、 共价键单元数量：2

• 更多:

  一、物性数据：

  1.性状：白色或类白色结晶性粉末

  2.熔点（ºC）：142-144 ºC

  4.比旋度：-18至-20（0.1g/ml）

  3.溶解性：易溶于三氯甲烷、水，略溶于乙醇。

生物活性

• 描述: Scopolamine butylbromide是毒蕈碱乙酰胆碱受体(mAChR)拮抗剂,IC50为55.3 nM。
• 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
  研究领域 >> 神经疾病
  天然产物 >> 生物碱
• 参考文献:

  [1]. Putcha L, et al. Pharmacokinetics and oral bioavailability of scopolamine in normal subjects. Pharm Res. 1989 Jun;6(6):481-5.

毒性和生态

毒理学数据: 二、毒理学数据： 1、急性毒性：大鼠经口LD50：1040 mg/kg； 大鼠皮下LD50：450 mg/kg； 大鼠静脉LD50：24 mg/kg； 小鼠经口LD50：1170 mg/kg； 小鼠腹腔LD50：65 mg/kg； 小鼠皮下LD50：243 mg/kg； 小鼠静脉LD50：10300 ug/kg。 生态学数据: 三、生态学数据： 其它有害作用：该物质对环境可能有危害，对水体应给予特别注意。 CHEMICAL IDENTIFICATION RTECS NUMBER : YM3500000 CHEMICAL NAME : 1-alpha-H,5-alpha-H-Tropanium, 8-butyl-6-beta,7-beta-epoxy-3-alpha-hydroxy-, bromide, (-)-tropate CAS REGISTRY NUMBER : 149-64-4 LAST UPDATED : 199803 DATA ITEMS CITED : 14 MOLECULAR FORMULA : C21-H30-N-O4.Br MOLECULAR WEIGHT : 440.43 WISWESSER LINE NOTATION : T C356 A AK DOTJ A4 A1 HOVYR&1Q &E HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 1040 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. (Heymans Institute of Pharmacology, De Pintelaan 185, B-9000 Ghent, Belgium) V.4- 1898- Volume(issue)/page/year: 180,155,1969 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Subcutaneous SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 450 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 4,341,1954 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intravenous SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 24 mg/kg TOXIC EFFECTS : Sense Organs and Special Senses (Eye) - mydriasis (pupillary dilation) Autonomic Nervous System - smooth muscle relaxant (mechanism undefined, spasmolytic) REFERENCE : OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 23,461,1982 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intraduodenal SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 180 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. (Heymans Institute of Pharmacology, De Pintelaan 185, B-9000 Ghent, Belgium) V.4- 1898- Volume(issue)/page/year: 180,155,1969 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 1170 mg/kg TOXIC EFFECTS : Behavioral - convulsions or effect on seizure threshold REFERENCE : THERAP Therapie. (Doin, Editeurs, 8, Place de l'Odeon, F-75006 Paris, France) V.1- 1946- Volume(issue)/page/year: 14,1096,1959 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 65 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : USXXAM United States Patent Document. (U.S. Patent Office, Box 9, Washington, DC 20231) Volume(issue)/page/year: #4558054 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Subcutaneous SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 243 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : YHTPAD Yaoxue Tongbao. Bulletin of Pharmacology. (China International Book Trading Corp., POB 2820, Beijing, Peop. Rep. China) V.13-23, 1978-88. For publisher information, see ZYZAEU. Volume(issue)/page/year: 18,217,1983 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intravenous SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 10300 ug/kg TOXIC EFFECTS : Behavioral - convulsions or effect on seizure threshold Behavioral - ataxia Lungs, Thorax, or Respiration - respiratory depression REFERENCE : OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 5,581,1971 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Subcutaneous SPECIES OBSERVED : Rodent - guinea pig DOSE/DURATION : 155 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. (Heymans Institute of Pharmacology, De Pintelaan 185, B-9000 Ghent, Belgium) V.4- 1898- Volume(issue)/page/year: 137,375,1962 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Mammal - species unspecified DOSE/DURATION : 750 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : FRPSAX Farmaco, Edizione Scientifica. (Casella Postale 227, 27100 Pavia, Italy) V.8-43 1953-88 For publisher information, see FRMCE8 Volume(issue)/page/year: 39,3,1984 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Mammal - species unspecified DOSE/DURATION : 65 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : FRPSAX Farmaco, Edizione Scientifica. (Casella Postale 227, 27100 Pavia, Italy) V.8-43 1953-88 For publisher information, see FRMCE8 Volume(issue)/page/year: 39,3,1984 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Subcutaneous SPECIES OBSERVED : Mammal - species unspecified DOSE/DURATION : 155 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : FRPSAX Farmaco, Edizione Scientifica. (Casella Postale 227, 27100 Pavia, Italy) V.8-43 1953-88 For publisher information, see FRMCE8 Volume(issue)/page/year: 39,3,1984 ** OTHER MULTIPLE DOSE TOXICITY DATA ** TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 2250 mg/kg/30D-C TOXIC EFFECTS : Blood - changes in erythrocyte (RBC) count Nutritional and Gross Metabolic - weight loss or decreased weight gain Related to Chronic Data - death REFERENCE : OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 9,615,1975 TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Intramuscular SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 660 mg/kg/30D-C TOXIC EFFECTS : Blood - changes in erythrocyte (RBC) count Nutritional and Gross Metabolic - weight loss or decreased weight gain Related to Chronic Data - death REFERENCE : OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 9,615,1975

安全

• 符号: GHS07
• 信号词: Warning
• 危害声明: H302
• 警示性声明: P301 + P312 + P330
• 个人防护装备: dust mask type N95 (US);Eyeshields;Gloves
• 危害码 (欧洲): Xn: Harmful;
• 风险声明 (欧洲): R22
• 危险品运输编码: NONH for all modes of transport
• WGK德国: 3
• RTECS号: YM3500000
• 包装等级: III
• 危险类别: 6.1
• 海关编码: 2939999090

合成路线

109-65-9 ~% 149-64-4

文献：GB708370 , ; DE856890 , ;

74-83-9 14861-14-4 ~% 149-64-4

文献：Arzneimittel-Forschung/Drug Research, , vol. 35, # 1 A p. 217 - 228

上下游产品

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制备

从茄科织物白曼陀罗(Datura metm L) 的干燥花（洋金花）中提取。

海关

海关编码	2934999090
中文概述	2934999090. 其他杂环化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%
申报要素	品名, 成分含量, 用途
Summary	2934999090. other heterocyclic compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%