| PDB CCD ID: | K16 |
| Number of entries in FURNA: | 3 |
| Chemical formula: | C28 H38 N2 O4 |
| InChI: | InChI=1S/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/t17-,20-,23+,24-/m0/s1 |
| InChIKey: | DTGZHCFJNDAHEN-OZEXIGSWSA-N |
| SMILES: | CC[C@H]1CN2CCc3cc(c(cc3[C@@H]2C[C@@H]1C[C@@H]4c5cc(c(cc5CCN4)O)OC)OC)OC; CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]4NCCc5cc(O)c(OC)cc45; CCC1CN2CCc3cc(c(cc3C2CC1CC4c5cc(c(cc5CCN4)O)OC)OC)OC; CC[CH]1CN2CCc3cc(OC)c(OC)cc3[CH]2C[CH]1C[CH]4NCCc5cc(O)c(OC)cc45 |
| Name: | Cephaeline; (1~{R})-1-[[(2~{S},3~{R},11~{b}~{S})-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11~{b}-hexahydro-1~{H}-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol |
| ChEMBL: | CHEMBL255708 |
| ZINC: | ZINC000003871989 |
Reference: