16H-1,24:6,9-Dietheno-11,15-metheno-2H-pyrido[2',3':17,18][1,11]dioxacycloeicosino[2,3,4-ij]isoquinoline,3,4,4a,5,16a,17,18,19-octahydro-12,21,22,26-tetramethoxy-4,17-dimethyl-,(4aS,16aS)-
- 中文别名：汉防己甲素
- 中文释义：汉防己甲素;(S,S)-(+)-粉防已碱;(1β)-6,6\',7,12-Tetramethoxy-2,2\'-dimethylberbaman;粉防己碱
- 英文别名：D-Tetrandrine;
sinomeninea;
TETRANDRIN;
Tetrandrine;
hanfangchin A;
fanchinine;
Trandrine;
Conba;
Jinake;
6,6',7,12-tetramethoxy-2,2'-dimethyl-berbaman
- CAS No.：518-34-3
- 分子式：
C38H42N2O6
- 分子量：622.75
- 精确分子量：622.30400
- PSA：61.86000
- MDL：MFCD08689909
- InChI：InChI=1/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29?,30-/m0/s1
- 分子结构式：
物化性质
- 外观与性状：
- 白色固体
- 密度：
- 1.17 g/cm3 (20ºC)
- 熔点：
- 219-222ºC
- 沸点：
- 710.5ºC at 760 mmHg
- 闪点：
- 175.8ºC
- 折射率：
- 1.585
安全信息
- 外观与性状：
- 白色固体
- 密度：
- 1.17 g/cm3 (20ºC)
- 熔点：
- 219-222ºC
- 沸点：
- 710.5ºC at 760 mmHg
- 闪点：
- 175.8ºC
- 折射率：
- 1.585
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- XE9350000
- CHEMICAL NAME :
- Tetrandrine
- CAS REGISTRY NUMBER :
- 518-34-3
- BEILSTEIN REFERENCE NO. :
- 0877811
- LAST UPDATED :
- 199612
- DATA ITEMS CITED :
- 9
- MOLECULAR FORMULA :
- C38-H42-N2-O6
- MOLECULAR WEIGHT :
- 622.82
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 41300 ug/kg
- TOXIC EFFECTS :
- Behavioral - convulsions or effect on seizure threshold
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 37500 ug/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Mammal - cat
- DOSE/DURATION :
- 40 mg/kg
- TOXIC EFFECTS :
- Behavioral - tremor Cardiac - other changes Lungs, Thorax, or Respiration - other changes
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - rabbit
- DOSE/DURATION :
- 15 mg/kg
- TOXIC EFFECTS :
- Behavioral - convulsions or effect on seizure threshold Cardiac - other changes Lungs, Thorax, or Respiration - other changes
- TYPE OF TEST :
- Sister chromatid exchange
MUTATION DATA
- TYPE OF TEST :
- Sister chromatid exchange
- TEST SYSTEM :
- Rodent - hamster Lung
- DOSE/DURATION :
- 80 mg/L
- REFERENCE :
- MUREAV Mutation Research. (Elsevier Science Pub. B.V., POB 211, 1000 AE Amsterdam, Netherlands) V.1- 1964- Volume(issue)/page/year: 224,5,1989
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）:6.4
2.氢键供体数量:0
3.氢键受体数量:8
4.可旋转化学键数量:4
5.互变异构体数量:无
6.拓扑分子极性表面积61.9
7.重原子数量:46
8.表面电荷:0
9.复杂度:979
10.同位素原子数量:0
11.确定原子立构中心数量:2
12.不确定原子立构中心数量:0
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
