種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c2(OCC(CN1CCN(CC1)C)O)c(cc(cc2C)C3=CC(c4c(cc(cc4O3)OC)OC)=O)C |
InChI | InChI | 1.03 | InChI=1S/C27H34N2O6/c1-17-10-19(23-14-22(31)26-24(33-5)12-21(32-4)13-25(26)35-23)11-18(2)27(17)34-16-20(30)15-29-8-6-28(3)7-9-29/h10-14,20,30H,6-9,15-16H2,1-5H3/t20-/m1/s1 |
InChIKey | InChI | 1.03 | UDPXIEUTIPNLKC-HXUWFJFHSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(OC)c2C(=O)C=C(Oc2c1)c3cc(C)c(OC[C@H](O)CN4CCN(C)CC4)c(C)c3 |
SMILES | CACTVS | 3.385 | COc1cc(OC)c2C(=O)C=C(Oc2c1)c3cc(C)c(OC[CH](O)CN4CCN(C)CC4)c(C)c3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(cc(c1OC[C@@H](CN2CCN(CC2)C)O)C)C3=CC(=O)c4c(cc(cc4OC)OC)O3 |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(cc(c1OCC(CN2CCN(CC2)C)O)C)C3=CC(=O)c4c(cc(cc4OC)OC)O3 |