4H-Dibenzo[de,g]quinoline,9-[4,5-dimethoxy-2-[[(1S)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl]methyl]phenoxy]-5,6,6a,7-tetrahydro-1,2,10-trimethoxy-6-methyl-,(6aS)-
- 中文别名：唐松草碱
- 中文释义：唐松草碱
- 英文别名：thalicarpine;
NY IV-34-1;
THALICARPINE;
(6aS)-9-[2-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4,5-dimethoxyphenoxy]-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline;
Thalicarpin;
Thaliblastine;
Taliblastine;
Taliblastin
- CAS No.：5373-42-2
- 分子式：C41H48N2O8
- 分子量：696.91
- 精确分子量：696.34100
- PSA：80.32000
- InChI：The Key: ZCTJIMXXSXQXRI-KYJUHHDHSA-N
- 分子结构式：
物化性质
- 密度：
- 1.194g/cm3
- 沸点：
- 762.2ºC at 760mmHg
- 闪点：
- 181.4ºC
- 折射率：
- 1.589
安全信息
- 密度：
- 1.194g/cm3
- 沸点：
- 762.2ºC at 760mmHg
- 闪点：
- 181.4ºC
- 折射率：
- 1.589
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- HQ1775000
- CHEMICAL NAME :
- 4H-Dibenzo(de,g)quinoline, 5,6,6a,7-tetrahydro-9-(4,5-dimethoxy-2-((1,2,3,4-tetr ahydro-6,7- dimethoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)-1, 2,10-trimethoxy-6-met hyl-
- CAS REGISTRY NUMBER :
- 5373-42-2
- LAST UPDATED :
- 199801
- DATA ITEMS CITED :
- 22
- MOLECULAR FORMULA :
- C41-H48-N2-O8
- MOLECULAR WEIGHT :
- 696.91
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 :
- 1500 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 140 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 78300 ug/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 1542 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 247 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 43700 ug/kg
- TOXIC EFFECTS :
- Behavioral - excitement Behavioral - muscle weakness Behavioral - ataxia
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Mammal - dog
- DOSE/DURATION :
- 62600 ug/kg
- TOXIC EFFECTS :
- Behavioral - convulsions or effect on seizure threshold Cardiac - other changes Lungs, Thorax, or Respiration - dyspnea
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Primate - monkey
- DOSE/DURATION :
- 42 mg/kg
- TOXIC EFFECTS :
- Sense Organs and Special Senses (Eye) - mydriasis (pupillary dilation) Behavioral - convulsions or effect on seizure threshold Cardiac - other changes
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Mammal - cat
- DOSE/DURATION :
- 10 mg/kg
- TOXIC EFFECTS :
- Cardiac - pulse rate Vascular - BP lowering not characterized in autonomic section Lungs, Thorax, or Respiration - other changes
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 835 mg/kg/5D-I
- TOXIC EFFECTS :
- Nutritional and Gross Metabolic - weight loss or decreased weight gain Related to Chronic Data - death
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 510 mg/kg/5D-I
- TOXIC EFFECTS :
- Nutritional and Gross Metabolic - weight loss or decreased weight gain Related to Chronic Data - death
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 135 mg/kg/5D-I
- TOXIC EFFECTS :
- Behavioral - somnolence (general depressed activity) Lungs, Thorax, or Respiration - respiratory depression Related to Chronic Data - death
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Mammal - dog
- DOSE/DURATION :
- 104 mg/kg/19D-I
- TOXIC EFFECTS :
- Cardiac - pulse rate increase, without fall in BP Lungs, Thorax, or Respiration - fibrosis, focal (pneumoconiosis) Gastrointestinal - changes in structure or function of salivary glands
- TYPE OF TEST :
- Mutation test systems - not otherwise specified
- TYPE OF TEST :
- Cytogenetic analysis
MUTATION DATA
- TYPE OF TEST :
- DNA adduct
- TEST SYSTEM :
- Mammal - species unspecified Lymphocyte
- DOSE/DURATION :
- 125 ug/L
- REFERENCE :
- JPMSAE Journal of Pharmaceutical Sciences. (American Pharmaceutical Assoc., 2215 Constitution Ave., NW, Washington, DC 20037) V.50- 1961- Volume(issue)/page/year: 63,474,1974
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）:6.7
2.氢键供体数量:0
3.氢键受体数量:10
4.可旋转化学键数量:11
5.互变异构体数量:无
6.拓扑分子极性表面积:80.3
7.重原子数量:51
8.表面电荷:0
9.复杂度:1120
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
