(1R,9S,14R,16S,17S,20S)-17-ethyl-15-oxa-2,12-diazahexacyclo[10.7.1.01,9.03,8.014,16.017,20]icosa-3,5,7-triene
Grundinformationen
- CAS
52659-54-8- Standard-SMILES
CC[C@@]12CC[C@@]34Nc5ccccc5[C@@H]3CCN(C[C@H]3O[C@H]31)[C@@H]24- InChIKey
IOCNGIQAXDXGOL-XBHSAZQKSA-N- Summenformel
- C19H24N2O
- Durchschnittliche Molmasse
- 296,4 g/mol
- Monoisotopische Masse
- 296,18886339
Überblick
Andrangine has been reported in Craspidospermum verticillatum with data available.
Namen und Bezeichner
- Bevorzugter Name
- (1R,9S,14R,16S,17S,20S)-17-ethyl-15-oxa-2,12-diazahexacyclo[10.7.1.01,9.03,8.014,16.017,20]icosa-3,5,7-triene
- IUPAC
- (1R,9S,14R,16S,17S,20S)-17-ethyl-15-oxa-2,12-diazahexacyclo[10.7.1.01,9.03,8.014,16.017,20]icosa-3,5,7-triene
- Englischer Name
- (2β,5α,12β,19α)-1-Demethyl-6β,7β-epoxyvallesamidine
- Summenformel
- C19H24N2O
- Molmasse
- 296.41
Namen und Synonyme
SCHEMBL29502697Andrangine(2β,5α,12β,19α)-1-Demethyl-6β,7β-epoxyvallesamidine2H-Cyclopent[ij]indolo[2,3-a]oxireno[g]quinolizine, 12a-ethyl-1a,4,5,5a,10,10b,11,12,12a,12b-decahydro-, (1aR,5aS,10aR,10bS,12aS,12bS)- (9CI)
Datenbank-Bezeichner
- CAS
52659-54-8- PubChem CID
- 21589061
- Nikkaji
- J152.132B
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,9
- Polarare Oberfläche (TPSA)
- 27,8 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 22
- Formalladung
- 0
- Komplexität
- 510
Physikochemische Eigenschaften
- Schmelzpunkt
- 132 °C · 132°C
- Siedepunkt
- 428.128 · 428.128±45.00 °C(Press: 760.00 Torr)(predicted)
- Dichte
- 1.277 · 1.277±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 9.602 · 9.602±0.40(predicted)
Chemie und Industrie
Anwendungen
BeschreibungOne of two alkaloids isolated from the leaves of Craspidospermum verticilliatum var. petiotare, this base also occurs in the leaves of Crioceras diptadeniij1oris. It yields colourless needles when crystallized from hexane and is laevorotatory with a specific rotation of [α]20D- 42° (c 1.0, CHC13). The ultraviolet spectrum in EtOH consists of two absorption maxima at 248 and 299 nm. The base has been characterized as the N-methyl derivative with m.p. 138°C and [α]20D + 60.5° (c 0.9, CHC13). The structure given has been established from chemical degradations and spectroscopic investigations.
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