藜蘆素
- 中文名称:
- 藜蘆素
- 中文别名:
- 藜蘆素
- 英文名称:
- Cevane-3,4,12,14,16,17,20-heptol,4,9-epoxy-, (3a,4a,16b)-
- 英文别名:
- cevine;
Cevane-3,4,12,14,16,17,20-heptol,4,9-epoxy-, (3a,4a,16b)-;
SABADININE
- CAS No.:
- 124-98-1
- 分 子 式:
-
C27H43NO8
- 分 子 量:
- 509.71
- 精确分子量:
- 509.29900
- PSA:
- 154.08000
- EINECS:
- 204-720-8
- InChI:
- The Key: MZHXYVMEVBEFAL-CXZGUCMRSA-N3
- 安全术语:
- Poison by intraperitoneal, intravenous, and subcutaneous routes. When heated to decomposition it emits toxic fumes of NOx.
- 分子结构式:
-
- SDS:
- 查看
藜蘆素 物化性质
- 密度:
- 1.5g/cm3
- 沸点:
- 693.5ºC at 760mmHg
- 闪点:
- 373.2ºC
- 折射率:
- 1.684
- 蒸汽压:
- 3.01E-22mmHg at 25°C
藜蘆素 毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- FL4550000
- CHEMICAL NAME :
- Cevane-3-alpha,4-beta,12,14,16-beta,17,20-heptol,
4,9-epoxy-
- CAS REGISTRY NUMBER :
- 124-98-1
- LAST UPDATED :
- 199010
- DATA ITEMS CITED :
- 2
- MOLECULAR FORMULA :
- C27-H43-N-O8
- MOLECULAR WEIGHT :
- 509.71
- WISWESSER LINE NOTATION :
- T J6 H6 E6 D5665/TC& 3ATU C& ON TX C&OTJ EQ GQ HQ IQ
I1 M1 RQ U1 A&Q B&Q
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 67 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams &
Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10-
Volume(issue)/page/year: 82,167,1944
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 160 mg/kg
- TOXIC EFFECTS :
- Behavioral - convulsions or effect on seizure threshold
Behavioral - excitement
- REFERENCE :
- JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams &
Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10-
Volume(issue)/page/year: 113,89,1955
藜蘆素 分子结构与计算化学数据
分子结构数据
1、 摩尔折射率:129.04
2、 摩尔体积(cm3/mol):339.7
3、 等张比容(90.2K):1030.7
4、 表面张力(dyne/cm):84.7
5、 极化率(10-24cm3):51.15
计算化学数据
1.疏水参数计算参考值(XlogP):-1.2
2.氢键供体数量:7
3.氢键受体数量:9
4.可旋转化学键数量:0
5.互变异构体数量:无
6.拓扑分子极性表面积154
7.重原子数量:36
8.表面电荷:0
9.复杂度:999
10.同位素原子数量:0
11.确定原子立构中心数量:0
12.不确定原子立构中心数量:14
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