3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane,9-butyl-7-[(2S)-3-hydroxy-1-oxo-2-phenylpropoxy]-9-methyl-, bromide (1:1), (1a,2b,4b,5a,7b)-
- 中文别名：丁溴东莨菪碱
- 中文释义：丁溴东莨菪碱;丁溴酸东莨菪碱;溴丁东莨菪碱C21H30BRNO4
- 英文别名：3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane, 9-butyl-7-[(2S)-3-hydroxy-1-oxo-2-phenylpropoxy]-9-methyl-, bromide (1:1), (1α,2β,4β,5α,7β)-;
1αH,5αH-Tropanium, 8-butyl-6β,7β-epoxy-3α-hydroxy-, bromide, (-)-tropate (8CI);
3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane, 9-butyl-7-(3-hydroxy-1-oxo-2-phenylpropoxy)-9-methyl-, bromide, [7(S)-(1α,2β,4β,5α,7β)]-;
3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane, 9-butyl-7-[(2S)-3-hydroxy-1-oxo-2-phenylpropoxy]-9-methyl-, bromide, (1α,2β,4β,5α,7β)- (9CI);
N-Butylscopolammonium bromide (6CI,7CI);
Tropic acid, (-)-, ester with 8-butyl-6β,7β-epoxy-3α-hydroxy-1αH,5αH-tropanium bromide (8CI);
(-)-Scopolamine butylbromide;
Amisepan;
Buscapine;
Buscol;
Buscolamin;
Buscolysin;
Buscolysine;
Buscopan;
Butylmin;
Butylscopolamine bromide;
Butylscopolammonium bromide;
Donopon;
Hyoscine butobromide;
Hyoscine butyl bromide;
Joscine;
Monospan;
N-Butylhyoscine bromide;
N-Butylhyoscinium bromide;
N-Butylscopolamine bromide;
N-Butylscopolaminium bromide;
Scobro;
Scobron;
Scobutil;
Scobutyl;
Scopolamine bromobutylate;
Scopolamine butobromide;
Scopolamine butyl bromide;
Scopolamine-N-butyl bromide;
Scopolan;
Sparicon;
Sporamin;
Sporamin (pharmaceutical);
Stibron;
Tirantil
- CAS No.：149-64-4
- 分子式：
C21H30NO4.Br
- 分子量：440.37
- 精确分子量：439.13582
- PSA：59.06000
- MDL：MFCD00078561
- InChI：InChI=1/C21H30NO4.BrH/c1-3-4-10-22(2)17-11-15(12-18(22)20-19(17)26-20)25-21(24)16(13-23)14-8-6-5-7-9-14;/h5-9,15-20,23H,3-4,10-13H2,1-2H3;1H/q+1;/p-1/t15?,16-,17+,18+,19-,20+,22?;/m1./s1
- 分子结构式：
物化性质
- 外观与性状：
- 白色粉末
- 熔点：
- 142-1440C
- 存储条件/存储方法：
- 库房低温,通风,干燥
- 稳定性相关：
常温常压下稳定。
- 其它信息：
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。
安全信息
- 外观与性状：
- 白色粉末
- 熔点：
- 142-1440C
- 存储条件/存储方法：
- 库房低温,通风,干燥
- 稳定性相关：
常温常压下稳定。
- 其它信息：
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。
毒理性
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
- 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。
分子结构与计算化学数据
计算化学数据
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
