methyl (1R,2S,17S,19R)-2-methyl-4,14,21,31-tetrazaoctacyclo[15.15.0.02,14.03,11.05,10.019,31.020,28.022,27]dotriaconta-3(11),5,7,9,15,20(28),22,24,26-nonaene-16-carboxylate
Grundinformationen
- CAS
27802-03-5- Standard-SMILES
COC(=O)C1=CN2CCc3c([nH]c4ccccc34)[C@]2(C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]12- InChIKey
SHKMVIVFLHPOSB-QDWJFAQSSA-N- Summenformel
- C31H32N4O2
- Durchschnittliche Molmasse
- 492,6 g/mol
Namen und Bezeichner
- Bevorzugter Name
- methyl (1R,2S,17S,19R)-2-methyl-4,14,21,31-tetrazaoctacyclo[15.15.0.02,14.03,11.05,10.019,31.020,28.022,27]dotriaconta-3(11),5,7,9,15,20(28),22,24,26-nonaene-16-carboxylate
- IUPAC
- methyl (1R,2S,17S,19R)-2-methyl-4,14,21,31-tetrazaoctacyclo[15.15.0.02,14.03,11.05,10.019,31.020,28.022,27]dotriaconta-3(11),5,7,9,15,20(28),22,24,26-nonaene-16-carboxylate
- Englischer Name
- (5bR)-5,5bα,6,6aβ,10,11,16,16b,16cα,17,19,20-Dodecahydro-16bβ-methylbisindolo[2',3':3,4]pyrido[2,1-a:2',1'-g][2,7]naphthyridine-7-carboxylic acid methyl ester
- Summenformel
- C31H32N4O2
- Molmasse
- 492.61
Namen und Synonyme
RoxburghineRoxburghine D(5bR)-5,5bα,6,6aβ,10,11,16,16b,16cα,17,19,20-Dodecahydro-16bβ-methylbisindolo[2',3':3,4]pyrido[2,1-a:2',1'-g][2,7]naphthyridine-7-carboxylic acid methyl esterDiindolo[2',3':3,4]pyrido[2,1-a:2',1'-g][2,7]naphthyridine-7-carboxylic acid, 5,5b,6,6a,10,11,16,16b,16c,17,19,20-dodecahydro-16b-methyl-, methyl ester, (5bR,6aS,16bS,16cR)-
Datenbank-Bezeichner
- CAS
27802-03-5- Nikkaji
- J17.312F
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 4,4
- Polarare Oberfläche (TPSA)
- 64,4 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 37
- Formalladung
- 0
- Komplexität
- 969
Physikochemische Eigenschaften
- Schmelzpunkt
- 197 · 197-200°C
Chemie und Industrie
Anwendungen
BeschreibungThis alkaloid also occurs in the leaves of Uncaria gambier and forms colourless crystals from MeOH. It is, unlike the remaining alkaloids, dextrorotatory with [α]20D + 160° (MeOH) but the ultraviolet spectrum in EtOH is almost identical with those of the preceding bases, having absorption maxima at 226 and 292 ITIJ1 with a shoulder at 287 mfl. On catalytic hydrogenation it gives the dihydro derivative, m.p. 225-230°C.
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