A1A4J
Summary
| Name: | N-Methyltetrahydropalmatine |
| Synonyms: | (7~{S},13~{a}~{S})-2,3,9,10-tetramethoxy-7-methyl-6,8,13,13~{a}-tetrahydro-5~{H}-isoquinolino[3,2-a]isoquinoline |
| Formula: | C22 H28 N O4 |
| Formal charge: | 1 |
| Formula weight: | 370.462 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (7S,13aS)-2,3,9,10-tetramethoxy-7-methyl-5,8,13,13a-tetrahydro-6H-isoquinolino[3,2-a]isoquinolin-7-ium |
| OpenEye OEToolkits | 2.0.7 | (7~{S},13~{a}~{S})-2,3,9,10-tetramethoxy-7-methyl-6,8,13,13~{a}-tetrahydro-5~{H}-isoquinolino[3,2-a]isoquinolin-7-ium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | COc1c2C[N+]3(C)CCc4cc(OC)c(OC)cc4C3Cc2ccc1OC |
| InChI | InChI | 1.06 | InChI=1S/C22H28NO4/c1-23-9-8-15-11-20(25-3)21(26-4)12-16(15)18(23)10-14-6-7-19(24-2)22(27-5)17(14)13-23/h6-7,11-12,18H,8-10,13H2,1-5H3/q+1/t18-,23-/m0/s1 |
| InChIKey | InChI | 1.06 | BMQBFTBKHPYZFM-MBSDFSHPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc2C[C@H]3c4cc(OC)c(OC)cc4CC[N@@+]3(C)Cc2c1OC |
| SMILES | CACTVS | 3.385 | COc1ccc2C[CH]3c4cc(OC)c(OC)cc4CC[N+]3(C)Cc2c1OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[N@@+]12CCc3cc(c(cc3[C@@H]1Cc4ccc(c(c4C2)OC)OC)OC)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | C[N+]12CCc3cc(c(cc3C1Cc4ccc(c(c4C2)OC)OC)OC)OC |
