methyl (1'S,2R,7'R,8'R,9'R)-9'-[(1S)-1-hydroxyethyl]-5-methoxy-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate
Grundinformationen
- CAS
18646-15-6- Standard-SMILES
COC(=O)[C@]12C[C@@H]3C[C@@H]([C@H](C)O)[C@H]1[N@](CC[C@@]21Nc2ccc(OC)cc2C1=O)C3- InChIKey
QTZPBQMTXNEKRX-UZZXJJOXSA-N- Summenformel
- C22H28N2O5
- Durchschnittliche Molmasse
- 400,5 g/mol
- Monoisotopische Masse
- 400,199822
Überblick
methyl (1'S,2R,7'R,8'R,9'R)-9'-[(1S)-1-hydroxyethyl]-5-methoxy-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate has been reported in Tabernaemontana rupicola and Haemanthus montanus with data available.
Namen und Bezeichner
- Bevorzugter Name
- methyl (1'S,2R,7'R,8'R,9'R)-9'-[(1S)-1-hydroxyethyl]-5-methoxy-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate
- IUPAC
- methyl (1'S,2R,7'R,8'R,9'R)-9'-[(1S)-1-hydroxyethyl]-5-methoxy-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate
- Englischer Name
- (20S)-20-Hydroxyvoaluteine
- Summenformel
- C22H28N2O5
- Molmasse
- 400.47
Namen und Synonyme
MontanineVoacristine pseudoindoxylMontanine【Tabernaemontana】(20S)-20-HydroxyvoaluteineSpiro[2H-1,6-methanoquinoline-4(4aH),2'-[2H]indole]-4a-carboxylic acid, 1',3,3',5,6,7,8,8a-octahydro-8-[(1S)-1-hydroxyethyl]-5'-methoxy-3'-oxo-, methyl ester, (1R,2'R,4aR,6S,8R,8aR)-
Datenbank-Bezeichner
- CAS
18646-15-6- PubChem CID
- 101281058
- Nikkaji
- J128.777J
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,8
- Polarare Oberfläche (TPSA)
- 88,1 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 7
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 29
- Formalladung
- 0
- Komplexität
- 715
Physikochemische Eigenschaften
- Schmelzpunkt
- 37 · l37-8°C
- Siedepunkt
- 564.6 · 564.6±50.0 °C(Predicted)
- Dichte
- 1.35 · 1.35±0.1 g/cm3(Predicted)
- pka
- 14.93 · 14.93±0.20(Predicted)
Chemie und Industrie
Anwendungen
BeschreibungThis alkaloid occurs in the leaf extract from Tabernaernontana rupicoia Benth. It is an amorphous substance which cannot be crystallized. The ultraviolet spectrum has absorption maxima at 228 and 410 mil with a shoulder at 260 mil. It yields crystalline salts with mineral acids, e.g. the hydrochloride, m.p. 258-9°C (dec.) and the hydrobromide, m.p. 273-4°C (dec.); [α]26D - 206° (c 1.21, H20). The structure has been established from the infrared and NMR spectra.
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