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Deserpidin
Harmonyl · Raunormine · Canescine · Reserpidine · Recanescine · DESERPIDINE · Di She Ping · Deserpidine (7CI)
Identifikatoren & physikalische Daten
| CAS No. | 131-01-1 |
|---|---|
| Summenformel | C32H38N2O8 |
| Durchschnittliche Molmasse | 578,7 g/mol |
| Monoisotopische Masse | 578,26281617 g/mol |
| SMILES | COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC |
| InChIKey | CVBMAZKKCSYWQR-WCGOZPBSSA-N |
| PubChem CID | 8550 |
| ChEMBL | CHEMBL1200515 |
| ChEBI | CHEBI:27478 |
| EC No. | 205-004-8 |
| DTXSID | DTXSID8020383 |
| Lokaler Name | Deserpidin |
Chemische & physikalische Eigenschaften
| XLogP | 4,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 109 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 9 |
| Frei drehbare Bindungen | 9 |
| Schwere Atome | 42 |
| Formalladung | 0 |
| Komplexität | 953 |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| LogP (Verteilungskoeffizient) | 3.3 |
| Löslichkeit | 1.11e-02 g/LChloroform (Slightly), Methanol (Slightly) |
| Human Drugs | FDA approved drugs -> Active ingredient |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Schmelzpunkt | 228-232230.5 °C228-232°mp 230-232°mp 138° and 226-232° with resolidification at 175° |
| Physical Description | Solid |
| Siedepunkt | 638.28°C (rough estimate) |
| Dichte | 1.2277 (rough estimate) |
| Brechungsindex | 1.6260 (estimate) |
| Lagerbedingungen | -20°C Freezer |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 6.68 in 40% methanol |
| Farbe | White to Off-White |
| InChIKey | CVBMAZKKCSYWQR-TVZLAKDQNA-N |
| SMILES | [C@]12([H])C[C@@]3([H])[C@]([H])(C[C@@H](OC(=O)C4C=C(C(OC)=C(OC)C=4)OC)[C@H](OC)[C@H]3C(=O)OC)CN1CCC1C3=C(C=CC=C3)NC2=1 |&1:0,3,5,8,24,27,r| |
| CAS Datenbank | 131-01-1(CAS DataBase Reference) |
| NIST chemische Informationen | Deserpidine(131-01-1) |
Anwendungen & Verwendung
Verwenden
Deserpidine is found and extracted fromthe roots of Rauwolfia canescens L., andApocyanaceae. Therapeutically, it is used asan antihypertensive agent.