| 種別 | プログラム | バージョン | 表記 |
| InChI | InChI | 1.03 | InChI=1S/C22H23NO6/c1-13(9-16-5-7-18(8-6-16)23(25)26)10-17-11-19(28-12-17)21-14(2)20(24)15(3)22(27-4)29-21/h5-10,19H,11-12H2,1-4H3/b13-9+,17-10-/t19-/m1/s1 |
| InChIKey | InChI | 1.03 | GQKXCBCSVYJUMI-WACKOAQBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC1=C(C)C(=O)C(=C(O1)[C@H]2C/C(CO2)=C/C(C)=C/c3ccc(cc3)[N+]([O-])=O)C |
| SMILES | CACTVS | 3.385 | COC1=C(C)C(=O)C(=C(O1)[CH]2CC(CO2)=CC(C)=Cc3ccc(cc3)[N+]([O-])=O)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC1=C(OC(=C(C1=O)C)OC)[C@H]2C/C(=C/C(=C/c3ccc(cc3)[N+](=O)[O-])/C)/CO2 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1=C(OC(=C(C1=O)C)OC)C2CC(=CC(=Cc3ccc(cc3)[N+](=O)[O-])C)CO2 |
