HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
CID 335652
(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one · NSC 346197 · cleomiscosin A · Cleomiscosin A, 10 mM in DMSO · (2R,3R)-rel-2,3-Dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-9H-pyrano[2,3-f]-1,4-benzodioxin-9-one · 9H-Pyrano[2,3-f]-1,4-benzodioxin-9-one,2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-,(2R,3R)-rel-
Identifikatoren & physikalische Daten
| CAS No. | 76948-72-6 |
|---|---|
| Summenformel | C20H18O8 |
| Durchschnittliche Molmasse | 386,4 g/mol |
| Monoisotopische Masse | 386,10016753 g/mol |
| SMILES | COc1cc([C@@H]2Oc3c(OC)cc4ccc(=O)oc4c3O[C@H]2CO)ccc1O |
| InChIKey | OCBGWPJNUZMLCA-RDJZCZTQSA-N |
| PubChem CID | 335652 |
Chemische & physikalische Eigenschaften
| XLogP | 2,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 104 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 8 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 28 |
| Formalladung | 0 |
| Komplexität | 595 |
| Schmelzpunkt | 245-247℃ |
| Siedepunkt | 632.7±55.0 °C(Predicted) |
| Dichte | 1.403 |
| Lagerbedingungen | -20°C Freezer, Under inert atmosphere |
| Löslichkeit | Acetonitrile (Slightly, Heated), Methanol (Slightly), Pyridine (Slightly) |
| pKa (Säurekonstante) | 9.65±0.35(Predicted) |
| Aggregatzustand | Solid |
| Farbe | White to Off-White |
| LogP (Verteilungskoeffizient) | 2.161 (est) |
Anwendungen & Verwendung
Verwenden
Cleomiscosin A is a known coumarinolignan and an important constituent of the methanolic extract of Hyoscyamus niger seeds (MHN) responsible for anti-inflammatory activity.