AJN

?

Summary

Name:Ajmalicine
Synonyms:methyl (19alpha)-19-methyl-16,17-didehydro-18-oxayohimban-16-carboxylate
Formula:C21 H24 N2 O3
Formal charge:0
Molecular weight:352.427 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01methyl (19alpha)-19-methyl-16,17-didehydro-18-oxayohimban-16-carboxylate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(OC)C4=COC(C5CN3CCc1c(nc2ccccc12)C3CC45)C
InChIInChI1.03InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1
InChIKeyInChI1.03GRTOGORTSDXSFK-XJTZBENFSA-N
SMILES_CANONICALCACTVS3.385COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12
SMILESCACTVS3.385COC(=O)C1=CO[CH](C)[CH]2CN3CCc4c([nH]c5ccccc45)[CH]3C[CH]12
SMILES_CANONICALOpenEye OEToolkits1.9.2C[C@H]1[C@H]2CN3CCc4c5ccccc5[nH]c4[C@@H]3C[C@@H]2C(=CO1)C(=O)OC
SMILESOpenEye OEToolkits1.9.2CC1C2CN3CCc4c5ccccc5[nH]c4C3CC2C(=CO1)C(=O)OC