HIT ID: HIT212661417
Cas No: 114027-38-2
分子式: C21H24N2O4
分子量: 368.433
常用名: 16-Epivoacarpine
氢键受体数 (HBA): 4
氢键供体数 (HBD): 3
LogP: 1.6200001
IUPAC: methyl (1R,12S,13R,14S,15E)-15-ethylidene-1-hydroxy-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.0^{2,10}.0^{4,9}.0^{12,17}]octadeca-2(10),4,6,8-tetraene-13-carboxylate
IUPAC: methyl (1R,12S,13R,14S,15E)-15-ethylidene-1-hydroxy-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.0^{2,10}.0^{4,9}.0^{12,17}]octadeca-2(10),4,6,8-tetraene-13-carboxylate
SMILES: [H][C@@]12Cc3c([nH]c4ccccc34)[C@]3(O)C[C@@H](\C(CN13)=C/C)[C@@]2(CO)C(=O)OC |@@:18,TLB:24:21:2.3.4:18,5:4:18:21.15.14,11:3:18:21.15.14,22:21:2.3.4:18,THB:24:21:17.16:12.14,2:1:17.16:12.14,17:18:2.3.4:21.15.14,16:15:2.3.4:18,22:21:17.16:12.14|
SMILES: [H][C@@]12Cc3c([nH]c4ccccc34)[C@]3(O)C[C@@H](\C(CN13)=C/C)[C@@]2(CO)C(=O)OC |@@:18,TLB:24:21:2.3.4:18,5:4:18:21.15.14,11:3:18:21.15.14,22:21:2.3.4:18,THB:24:21:17.16:12.14,2:1:17.16:12.14,17:18:2.3.4:21.15.14,16:15:2.3.4:18,22:21:17.16:12.14|
InChI key: ZROBSNVANUBAJZ-LWKNIGJSSA-N
