(1-Hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
Grundinformationen
- CAS
480-83-1- Standard-SMILES
CC(C)C(O)(C(=O)OCC1=CCN2CCC(O)C12)C(C)O- InChIKey
SFVVQRJOGUKCEG-UHFFFAOYSA-N- Summenformel
- C15H25NO5
- Durchschnittliche Molmasse
- 299,36 g/mol
- Monoisotopische Masse
- 299,1732729
Überblick
Echinatine is a citraconoyl group.
Namen und Bezeichner
- Bevorzugter Name
- (1-Hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
- IUPAC
- (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
- Englischer Name
- Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro- 1-hydroxy-1H-pyrrolizin-7-yl)methyl ester, [1S-[1alpha,7(2R*,3R*),7aal pha]]-
- Summenformel
- C15H25NO5
- Molmasse
- 299.36
Namen und Synonyme
DTXSID60864145(1-Hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoateRefChem:1049257DTXCID00213017NSC89937MLS002694968Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl)methyl ester, [1S-[1.alpha.,7(2R*,3R*),7a.alpha.]]-(+)-Lycopsamine HydrochlorideSCHEMBL16058911ACon1_001514BDBM86682CHEBI:182293
Weitere Namen anzeigen
ECHINATINEEchinatine sulfateEchitine(+)-EchinatineEchinatine (alkaloid)Echinatine (Standard)Echinatine (alkaloid)-RM(2S,3S)-2,3-Dihydroxy-2-isopropylbutyric acid [(5R,6S)-6-hydroxy-1-azabicyclo[3.3.0]oct-3-en-4-yl]methyl(2S,3S)-2,3-Dihydroxy-2-isopropylbutyric acid [(5R,6S)-6-hydroxy-1-azabicyclo[3.3.0]oct-3-en-4-yl]methyl esterButanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, [(1S,7aR)-2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl]methyl ester, (2S,3S)-
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -0,4
- Polarare Oberfläche (TPSA)
- 90,2 Ų
- H-Brücken-Donoren
- 3
- H-Brücken-Akzeptoren
- 6
- Frei drehbare Bindungen
- 6
- Schwere Atome
- 21
- Formalladung
- 0
- Komplexität
- 436
Physikochemische Eigenschaften
- Siedepunkt
- 463.3 · 463.3±45.0 °C(Predicted)
- Dichte
- 1.26 · 1.26±0.1 g/cm3(Predicted)
- pka
- 12.59 · 12.59±0.29(Predicted)
Chemie und Industrie
Anwendungen
Verwenden(+)-Echinatine is a pyrrolizidine alkaloid found in some medicinal herb preparations such as Asmachilca, which is a Peruvian preparation contributing to bronchodialtion and other protoxic effects. However these alkaloids are generally toxic in regards to human consumption.
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