HIT ID: HIT100723570
Cas No: 2468-21-5;94444-28-7
分子式: C21H24N2O2
分子量: 336.435
常用名: Catharantin; Catharanthine
氢键受体数 (HBA): 4
氢键供体数 (HBD): 1
LogP: 3.643000000000000e+000
IUPAC: methyl (1R,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate
IUPAC: methyl (1R,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate
SMILES: CCC1=CC2CN3CCc4c([nH]c5ccccc45)[C@@](C2)([C@@H]13)C(=O)OC |t:2,TLB:2:20:4.19.5:7.8.9.10,7:6:2.3:18.19,10:18:2.3:5.6,THB:21:18:2.3:5.6|
SMILES: CCC1=CC2CN3CCc4c([nH]c5ccccc45)[C@@](C2)([C@@H]13)C(=O)OC |t:2,TLB:2:20:4.19.5:7.8.9.10,7:6:2.3:18.19,10:18:2.3:5.6,THB:21:18:2.3:5.6|
InChI key: CMKFQVZJOWHHDV-QYWJTTNJSA-N
