1(3H)-Isobenzofuranone,6,7-dimethoxy-3-[(5R)-5,6,7,8-tetrahydro-4-methoxy-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl]-,(3S)-
- 中文别名：那可汀; 纳可丁
- 中文释义：那可汀;诺司卡品;(S,R)-诺司卡品;纳可丁
- 英文别名：(-)-noscapine;
Terial;
Nipaxon;
Eil;
Lyobex;
Opian;
Opianin;
Narcotine;
(S,R)-Noscapine;
Vadebe;
Capval;
[3H]-Noscapine;
Vadebex
- CAS No.：128-62-1
- 分子式：
C22H23NO7
- 分子量：413.42
- 精确分子量：413.14700
- PSA：75.69000
- MDL：MFCD00069316
- InChI：InChI=1/C22H23NO7.ClH/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18;/h5-6,9,17-18H,7-8,10H2,1-4H3;1H/t17-,18-;/m1./s1
- 分子结构式：
物化性质
- 外观与性状：
- 结晶固体
- 密度：
- 1.332g/cm3
- 熔点：
- 174-176ºC
- 沸点：
- 565.3ºC at 760mmHg
- 闪点：
- 295.7ºC
- 蒸汽压：
- 4.83E-14mmHg at 25°C
安全信息
- 外观与性状：
- 结晶固体
- 密度：
- 1.332g/cm3
- 熔点：
- 174-176ºC
- 沸点：
- 565.3ºC at 760mmHg
- 闪点：
- 295.7ºC
- 蒸汽压：
- 4.83E-14mmHg at 25°C
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- RD2625000
- CHEMICAL NAME :
- Noscapine
- CAS REGISTRY NUMBER :
- 128-62-1
- BEILSTEIN REFERENCE NO. :
- 0099933
- LAST UPDATED :
- 199710
- DATA ITEMS CITED :
- 9
- MOLECULAR FORMULA :
- C22-H23-N-O7
- MOLECULAR WEIGHT :
- 413.46
- WISWESSER LINE NOTATION :
- T C566 DO FO KN EH&&TJ HO1 K1 J- DT56 BVO DHJ HO1 IO1
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 :
- 1520 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 :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 853 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 :
- 960 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 :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 725 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 :
- 83 mg/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 - dog
- DOSE/DURATION :
- 73200 ug/kg
- TOXIC EFFECTS :
- Sense Organs and Special Senses (Eye) - mydriasis (pupillary dilation) Behavioral - convulsions or effect on seizure threshold
MUTATION DATA
- TYPE OF TEST :
- Cytogenetic analysis
- TEST SYSTEM :
- Rodent - hamster Lung
- DOSE/DURATION :
- 100 mg/L
- REFERENCE :
- ATSUDG Archives of Toxicology, Supplement. (Springer-Verlag New York, Inc., Service Center, 44 Hartz Way, Secaucus, NJ 07094) No.1- 1978- Volume(issue)/page/year: 4,41,1980 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA ***NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - 84631 No. of Facilities: 1254 (estimated) No. of Industries: 2 No. of Occupations: 3 No. of Employees: 2211 (estimated)
- 毒理学数据：
1、急性毒性：大鼠经口LD5O：1520mg/kg
小鼠经口LD5O：853mg/kg
小鼠经腹膜LD5O：960mg/kg
小鼠经皮下LD5O：725mg/kg
小鼠经静脉LD5O：83mg/kg
狗经静脉LDLO：73200ug/kg
2、致突变：仓鼠肺细胞遗传学分析测试系统：100mg/L
分子结构与计算化学数据
分子结构数据
五、分子性质数据：
1、 摩尔折射率：106.49
2、 摩尔体积（m3/mol）：310.2
3、 等张比容（90.2K）：826.5
4、 表面张力（dyne/cm）：50.4
5、 极化率（10-24cm3）：42.21
计算化学数据
1.疏水参数计算参考值（XlogP）:2.7
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75.7
7.重原子数量:30
8.表面电荷:0
9.复杂度:647
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
