乙酰乌头碱
- 中文名称：
- 乙酰乌头碱
- 中文别名：
- 乙酰乌头碱;
新乌宁痛
- 英文名称：
- ACETYLACONITINE
- 英文别名：
- ACETYLACONITINE;
3-acetylaconitine
- CAS No.：
- 77181-26-1
- 分 子 式：
-
C36H49NO12
- 分 子 量：
- 687.77400
- 精确分子量：
- 687.32500
- PSA：
- 159.52000
- InChI：
- InChI=1/C36H49NO12.BrH/c1-8-37-16-33(17-43-4)22(47-18(2)38)14-23(44-5)35-21-15-34(42)30(48-32(41)20-12-10-9-11-13-20)24(21)36(49-19(3)39,29(40)31(34)46-7)25(28(35)37)26(45-6)27(33)35;/h9-13,21-31,40,42H,8,14-17H2,1-7H3;1H/t21-,22?,23?,24-,25?,26?,27-,28-,3
- SDS：
- 查看
乙酰乌头碱 物化性质
- 密度：
- 1.36 g/cm3
- 沸点：
- 715.9ºC at 760 mmHg
- 闪点：
- 386.8°C
- 存储条件/存储方法：
- 库房低温,通风,干燥
乙酰乌头碱 毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- AR5562000
- CHEMICAL NAME :
- Aconitane-3,8,13,14,15-pentol,
20-ethyl-4-(methoxymethyl)-1,6,16-trimethoxy-,
14-benzoate 3,8-diacetate,
(1-alpha,3-alpha,6-alpha,14-alpha,15-alpha,16-beta)-
- CAS REGISTRY NUMBER :
- 77181-26-1
- LAST UPDATED :
- 199504
- DATA ITEMS CITED :
- 17
- MOLECULAR FORMULA :
- C36-H49-N-O12
- MOLECULAR WEIGHT :
- 687.86
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 :
- 2300 ug/kg
- TOXIC EFFECTS :
- Behavioral - convulsions or effect on seizure threshold
Behavioral - muscle weakness
Lungs, Thorax, or Respiration - other changes
- REFERENCE :
- ZYYZEW Zhongguo Yaolixue Yu Dulixue Zazhi. (Chinese Pharmacological
Society, 27 Tai-Ping Road, Beijing 100850, China) V.1- 1986-
Volume(issue)/page/year: 1,123,1987
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 310 ug/kg
- TOXIC EFFECTS :
- Behavioral - convulsions or effect on seizure threshold
Behavioral - muscle weakness
Lungs, Thorax, or Respiration - other changes
- REFERENCE :
- ZYYZEW Zhongguo Yaolixue Yu Dulixue Zazhi. (Chinese Pharmacological
Society, 27 Tai-Ping Road, Beijing 100850, China) V.1- 1986-
Volume(issue)/page/year: 1,123,1987
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 490 ug/kg
- TOXIC EFFECTS :
- Behavioral - convulsions or effect on seizure threshold
Behavioral - muscle weakness
Lungs, Thorax, or Respiration - other changes
- REFERENCE :
- ZYYZEW Zhongguo Yaolixue Yu Dulixue Zazhi. (Chinese Pharmacological
Society, 27 Tai-Ping Road, Beijing 100850, China) V.1- 1986-
Volume(issue)/page/year: 1,123,1987
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 410 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- YHHPAL Yaoxue Xuebao. Acta Pharmaceutica Sinica. Pharmaceutical Journal.
(China International Book Trading Corp., POB 2820, Beijing, Peop. Rep.
China) V.1- 1953- Suspended 1966-78. Volume(issue)/page/year:
19,641,1984
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 2500 ug/kg
- TOXIC EFFECTS :
- Behavioral - convulsions or effect on seizure threshold
Lungs, Thorax, or Respiration - pleural thickening
Gastrointestinal - nausea or vomiting
- REFERENCE :
- CYLPDN Zhongguo Yaoli Xuebao. Acta Pharmacologica Sinica. Chinese Journal
of Pharmacology. (China International Book Trading Corp., POB 2820,
Beijing, Peop. Rep. China) V.1- 1980- Volume(issue)/page/year:
2,83,1981
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 500 ug/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- CYLPDN Zhongguo Yaoli Xuebao. Acta Pharmacologica Sinica. Chinese Journal
of Pharmacology. (China International Book Trading Corp., POB 2820,
Beijing, Peop. Rep. China) V.1- 1980- Volume(issue)/page/year:
2,170,1981
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 700 ug/kg
- TOXIC EFFECTS :
- Behavioral - convulsions or effect on seizure threshold
Behavioral - muscle weakness
Lungs, Thorax, or Respiration - other changes
- REFERENCE :
- ZYYZEW Zhongguo Yaolixue Yu Dulixue Zazhi. (Chinese Pharmacological
Society, 27 Tai-Ping Road, Beijing 100850, China) V.1- 1986-
Volume(issue)/page/year: 1,123,1987
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 400 ug/kg
- TOXIC EFFECTS :
- Behavioral - convulsions or effect on seizure threshold
Behavioral - muscle weakness
Lungs, Thorax, or Respiration - other changes
- REFERENCE :
- ZYYZEW Zhongguo Yaolixue Yu Dulixue Zazhi. (Chinese Pharmacological
Society, 27 Tai-Ping Road, Beijing 100850, China) V.1- 1986-
Volume(issue)/page/year: 1,123,1987
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Mammal - dog
- DOSE/DURATION :
- 30 ug/kg
- TOXIC EFFECTS :
- Cardiac - EKG changes not diagnostic of specified effects
Vascular - BP lowering not characterized in autonomic section
Lungs, Thorax, or Respiration - respiratory depression
- REFERENCE :
- ZYYZEW Zhongguo Yaolixue Yu Dulixue Zazhi. (Chinese Pharmacological
Society, 27 Tai-Ping Road, Beijing 100850, China) V.1- 1986-
Volume(issue)/page/year: 1,123,1987
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - rabbit
- DOSE/DURATION :
- 30 ug/kg
- TOXIC EFFECTS :
- Cardiac - arrhythmias (including changes in conduction)
Cardiac - change in rate
- REFERENCE :
- ZYYZEW Zhongguo Yaolixue Yu Dulixue Zazhi. (Chinese Pharmacological
Society, 27 Tai-Ping Road, Beijing 100850, China) V.1- 1986-
Volume(issue)/page/year: 1,123,1987
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Intramuscular
- SPECIES OBSERVED :
- Rodent - rabbit
- DOSE/DURATION :
- 200 ug/kg
- TOXIC EFFECTS :
- Sense Organs and Special Senses (Eye) - miosis (pupillary constriction)
Behavioral - muscle weakness
Cardiac - EKG changes not diagnostic of specified effects
- REFERENCE :
- ZYYZEW Zhongguo Yaolixue Yu Dulixue Zazhi. (Chinese Pharmacological
Society, 27 Tai-Ping Road, Beijing 100850, China) V.1- 1986-
Volume(issue)/page/year: 1,123,1987
** OTHER MULTIPLE DOSE TOXICITY DATA **
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 6000 ug/kg/30D-I
- TOXIC EFFECTS :
- Cardiac - other changes
Related to Chronic Data - death
- REFERENCE :
- ZYYZEW Zhongguo Yaolixue Yu Dulixue Zazhi. (Chinese Pharmacological
Society, 27 Tai-Ping Road, Beijing 100850, China) V.1- 1986-
Volume(issue)/page/year: 1,123,1987
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Unreported
- SPECIES OBSERVED :
- Primate - monkey
- DOSE/DURATION :
- 2345 ug/kg/90D-I
- TOXIC EFFECTS :
- Cardiac - other changes
- REFERENCE :
- ZYYZEW Zhongguo Yaolixue Yu Dulixue Zazhi. (Chinese Pharmacological
Society, 27 Tai-Ping Road, Beijing 100850, China) V.1- 1986-
Volume(issue)/page/year: 1,123,1987
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - rabbit
- DOSE/DURATION :
- 623 ug/kg/30D-I
- TOXIC EFFECTS :
- Cardiac - EKG changes not diagnostic of specified effects
Cardiac - other changes
Related to Chronic Data - death
- REFERENCE :
- ZYYZEW Zhongguo Yaolixue Yu Dulixue Zazhi. (Chinese Pharmacological
Society, 27 Tai-Ping Road, Beijing 100850, China) V.1- 1986-
Volume(issue)/page/year: 1,123,1987
** REPRODUCTIVE DATA **
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intraperitoneal
- DOSE :
- 1400 ug/kg
- SEX/DURATION :
- female 6-15 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Fertility - post-implantation mortality (e.g. dead and/or
resorbed implants per total number of implants)
Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death,
e.g., stunted fetus)
Reproductive - Effects on Embryo or Fetus - other effects to embryo
- REFERENCE :
- ZYYZEW Zhongguo Yaolixue Yu Dulixue Zazhi. (Chinese Pharmacological
Society, 27 Tai-Ping Road, Beijing 100850, China) V.1- 1986-
Volume(issue)/page/year: 1,123,1987
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intramuscular
- DOSE :
- 180 ug/kg
- SEX/DURATION :
- female 6-15 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Fertility - post-implantation mortality (e.g. dead and/or
resorbed implants per total number of implants)
- REFERENCE :
- ZYYZEW Zhongguo Yaolixue Yu Dulixue Zazhi. (Chinese Pharmacological
Society, 27 Tai-Ping Road, Beijing 100850, China) V.1- 1986-
Volume(issue)/page/year: 1,123,1987
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intramuscular
- DOSE :
- 72 ug/kg
- SEX/DURATION :
- female 7-18 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Fertility - post-implantation mortality (e.g. dead and/or
resorbed implants per total number of implants)
- REFERENCE :
- ZYYZEW Zhongguo Yaolixue Yu Dulixue Zazhi. (Chinese Pharmacological
Society, 27 Tai-Ping Road, Beijing 100850, China) V.1- 1986-
Volume(issue)/page/year: 1,123,1987
乙酰乌头碱 分子结构与计算化学数据
计算化学数据
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:13
4.可旋转化学键数量:13
5.互变异构体数量:无
6.拓扑分子极性表面积:160
7.重原子数量:49
8.表面电荷:0
9.复杂度:1320
10.同位素原子数量:0
11.确定原子立构中心数量:7
12.不确定原子立构中心数量:8
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
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- Cas号：77181-26-1
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- 纯度：98%
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