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5'α(S)-sec-Butyl-9,10α-dihydro-12'-hydroxy-2'-isopropylergotaman-3',6',18-trion
9,10-Dihydro-β-ergocryptine · DihydroergocristinemesilateEPImpurityI · 5'(S)-sec-butyl-9,10-dihydro-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione · 5'?(S)-sec-butyl-9,10?-dihydro-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione · 9,10α-Dihydro-12'-hydroxy-2'-isopropyl-5'α-[(S)-1-methylpropyl]ergotaman-3',6',18-trione · 5'alpha(S)-sec-butyl-9,10alpha-dihydro-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione · Ergotaman-3',6',18-trione, 9,10-dihydro-12'-hydroxy-2'-(1-methylethyl)-5'-[(1S)-1-methylpropyl]-, (5'α,10α)-
Identifikatoren & physikalische Daten
| CAS No. | 19467-62-0 |
|---|---|
| Summenformel | C32H43N5O5 |
| Durchschnittliche Molmasse | 577,726 g/mol |
| Monoisotopische Masse | 577,32641948 g/mol |
| SMILES | CCC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12 |
| InChIKey | SBFXHXZNBNFPHV-CROXOCCCSA-N |
| PubChem CID | 3084313 |
| ChEBI | CHEBI:59925 |
| DTXSID | DTXSID90941216 |
| Lokaler Name | 5'α(S)-sec-Butyl-9,10α-dihydro-12'-hydroxy-2'-isopropylergotaman-3',6',18-trion |
Chemische & physikalische Eigenschaften
| Schmelzpunkt | 194-195 °C |
|---|---|
| Siedepunkt | 848.4±65.0 °C(Predicted) |
| Dichte | 1.36±0.1 g/cm3(Predicted) |
| pKa (Säurekonstante) | 9.62±0.60(Predicted) |
Sicherheit & Vorschriften
| Alarmwort | Warnung |
|---|---|
| Gefahrenhinweise | Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H302 |
Anwendungen & Verwendung
Verwenden
9,10-Dihydro-β-ergocryptine was used in many studies to separate and characterize ergot alkaloids and its derivatives.