乙酰乌头碱

乙酰乌头碱 基本信息
CAS号 77181-26-1 分子式 C36H49NO12
分子量 687.77400 精确质量 　687.32500
PSA 　159.52000 LogP 　1.15680
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目录
基本信息 物化性质 合成路线 毒性 结构与计算数据 上下游

基本信息 展开↓

CAS号：
77181-26-1
3D弹球模型：
立即前往扯扯看
分子式：
C36H49NO12
分子量：
687.77400
中文名称：
乙酰乌头碱
英文名称：
ACETYLACONITINE
中文别名：
乙酰乌头碱;
新乌宁痛
英文别名：
ACETYLACONITINE;
3-acetylaconitine
精确分子量/精确质量：
687.32500
极性分子表面积/PSA：
159.52000
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。
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-,

物化性质展开↓

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

合成路线查看所有的合成路线

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毒理性展开↓

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

分子结构与计算化学数据展开↓

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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