丁溴东莨菪碱

丁溴东莨菪碱 基本信息
CAS号 149-64-4 分子式 C21H30NO4.Br
分子量 440.37880 精确质量 　439.13582
PSA 　59.06000 LogP 　-0.80420
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等价的CAS号：

149-64-4,30269-52-4,150521-00-9,150521-03-2,150521-07-6,150521-10-1
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目录
基本信息 制备方法与用途 物化性质 安全信息 合成路线 毒性 结构与计算数据 上下游

基本信息 展开↓

CAS号：
149-64-4
3D弹球模型：
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分子式：
C21H30NO4.Br
分子量：
440.37880
中文名称：
丁溴东莨菪碱
英文名称：
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)-
中文别名：
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
精确分子量/精确质量：
439.13582
极性分子表面积/PSA：
59.06000
油水分配系数/LogP：

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值，反映了物质在油水两相中的分配情况。其中、LogP值越大，说明该物质越亲油；反之，LogP值越小，则说明该物质越亲水。
贝尔斯坦号/MDL：
MFCD00078561
EINECS：
205-744-1
PubChem：
24277872
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

生产制备方法及用途展开↓

制备方法

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

合成制备方法

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

用途简介

医药原料。

用途

医药原料。

物化性质展开↓

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。

安全信息展开↓

包装等级：
III
风险类别：
6.1
海关代码：
2939999090
WGK_Germany：
3
德国有关水污染物质的分类清单
危险类别码：
R22
RTECS号：
YM3500000
危险标志：
Xn: Harmful;

合成路线查看所有的合成路线

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    溴甲烷

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毒理性展开↓

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展开↓

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

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  • 109-65-9

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    N-butylscopolamine

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