HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 3057230Erstellt: 2. November 2026
9,10-Dihydroergosine
Dihydroergosine · 9,10-dihydroergosine · Dihydro Ergotamine Impurity 3 · 9,10α-Dihydro-12'-hydroxy-2'-methyl-5'α-(2-methylpropyl)ergotaman-3',6',8'-trione · Ergotaman-3',6',18-trione, 9,10-dihydro-12'-hydroxy-2'-methyl-5'-(2-methylpropyl)-, (5'α,10α)- · (6aR,9R,10aR)-N-[(2R,5S,10aS,10bS)-10b-hydroxy-2-methyl-5-(1-methylethyl)-3,6-dioxooctahydro-8H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-7-methyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-9-carboxamide (dihydroergosine), · (6aR,9R,10aR)-N-[(2S,5S,10aS,10bS)-5-benzyl-10b-hydroxy-2-(1-methylethyl)-3,6-dioxooctahydro-8H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-7-methyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-9-carboxamide(2′-epidihydroergocristine),
https://huagongshe.com/de/chemical/3057230
Identifikatoren & physikalische Daten
| CAS No. | 7288-61-1 |
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| Summenformel | C30H39N5O5 |
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| Durchschnittliche Molmasse | 549,7 g/mol |
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| Monoisotopische Masse | 549,29511936 g/mol |
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| SMILES | CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@@](C)(NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)C(=O)N12 |
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| InChIKey | XWMMZDZUHSYSPU-ZADNKJPOSA-N |
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| PubChem CID | 3057230 |
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| ChEBI | CHEBI:231022 |
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| EC No. | 806-444-9 |
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| DTXSID | DTXSID00993665 |
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Chemische & physikalische Eigenschaften
| XLogP | 2,1 |
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| Polarare Oberfläche (TPSA) | 118 |
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| H-Brücken-Donoren | 3 |
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| H-Brücken-Akzeptoren | 6 |
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| Frei drehbare Bindungen | 4 |
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| Schwere Atome | 40 |
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| Formalladung | 0 |
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| Komplexität | 1.090 |
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| Schmelzpunkt | 212 °C (decomp) |
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| Siedepunkt | 846.9±65.0 °C(Predicted) |
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| Dichte | 1.40±0.1 g/cm3(Predicted) |
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| pKa (Säurekonstante) | 9.65±0.60(Predicted) |
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Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P203, P260, P261, P263, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P318, P321, P330, P362+P364, P405, and P501 (click each P-code to see the statement)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
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| Hazard Classes and Categories | Acute Tox. 4 (100%) |
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| Alarmwort | Warnung |
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| Gefahrenhinweise | Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H302 |
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Anwendungen & Verwendung
Verwenden
Dihydroergosine is the principal toxic alkaloid produced by sorghum ergot (Claviceps africana).