?-Ergocryptine 麦角克碱
CAS 511-09-1 MFCD00056790
化学结构图
SMILES: CC(C)CC1C(=O)N2CCCC2C2(O)OC(NC(=O)C3C=C4c5cccc6[nH]cc(c56)CC4N(C)C3)(C(C)C)C(=O)N12
化学属性
| Mol. Formula | C32 H41 N5 O5 |
|---|---|
| Mol. Weight | 575.7 |
| Melting Point | >117°C (dec.) |
| Boiling Point |
别名和识别编码
| Chemical Name | ?-Ergocryptine |
|---|---|
| CAS Number | 511-09-1 |
| Synonym | Alpha-Ergocryptine {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { |
| Chemical Name Translation | 麦角克碱 |
| Wiswesser Line Notation | T C6656 1A P GN LM CUTT&&J G1 EVM- DT B565 CO EVNHVNTJ BQ DY1&1 G1Y1&1 |
| Beilstein Registry Number | 0078810 |
| PubChem Substance ID | 134551 |
| InChI | InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24-,25+,26+,31-,32+/m1/s1 |
| MDL Number | |
| Canonical SMILES | O=C1[C@H](CC(C)C)N(C([C@@](NC([C@H]2CN(C)[C@@](CC3=CNC4=C3C5=CC=C4)([H])C5=C2)=O)(C(C)C)O6)=O)[C@]6(O)[C@@]7([H])N1CCC7 |
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分类
- Aromatics
- Heterocycles
- Inhibitors
- Impurities
- Pharmaceuticals
- Intermediates & Fine Chemicals
产品应用
- ?-Ergocryptine is an ergopeptine and one of the ergot alkaloids. An impurity of 2-Bromo ?-Ergocryptine Mesylate (B682600).
相关文献及参考
- Young, J., et al.: J. Environ. Sci. Health, 16, 83 (1981),
- Sugrue, M., et al.: J. Med. Chem., 40, 2793 (1997),
安全信息
TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intravenous SPECIES OBSERVED : Rodent - rabbit DOSE/DURATION : 950 ug/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : USXXAM United States Patent Document. (U.S. Patent Office, Box 9, Washington, DC 20231) Volume(issue)/page/year: #3752814
TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Subcutaneous SPECIES OBSERVED : Rodent - rat DOSE : 2 mg/kg SEX/DURATION : female 4 day(s) after conception TOXIC EFFECTS : Reproductive - Fertility - other measures of fertility Reproductive - Effects on Newborn - growth statistics (e.g.%, reduced weight gain) REFERENCE : JRPFA4 Journal of Reproduction and Fertility. (Biochemical Soc. Book Depot, POB 32, Commerce Way, Colchester, Essex CO2 8HP, UK) V.1- 1960- Volume(issue)/page/year: 56,691,1979
TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Subcutaneous SPECIES OBSERVED : Rodent - rat DOSE : 1800 ug/kg SEX/DURATION : lactating female 3 day(s) post-birth TOXIC EFFECTS : Reproductive - Maternal Effects - postpartum REFERENCE : USXXAM United States Patent Document. (U.S. Patent Office, Box 9, Washington, DC 20231) Volume(issue)/page/year: #3752814
