?-Ergocryptine 麦角克碱

CAS 511-09-1 MFCD00056790

化学结构图

511-09-1
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. FormulaC₃₂H₄₁N₅O₅
Mol. Weight575.7
Melting Point>117°C (dec.)
Boiling Point

别名和识别编码

Chemical Name?-Ergocryptine
CAS Number511-09-1
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Chemical Name Translation麦角克碱
Wiswesser Line NotationT C6656 1A P GN LM CUTT&&J G1 EVM- DT B565 CO EVNHVNTJ BQ DY1&1 G1Y1&1
Beilstein Registry Number0078810
PubChem Substance ID134551
InChIInChI=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 SMILESO=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

RTECSKE1400000 
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

Storage condition -20

系列性分类

  1. Functional Group 官能团索引
  2. orthocarboxylic acid derivative

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