| SpectraBase Compound ID | 7R8X1llGen5 |
|---|---|
| InChI | InChI=1S/C39H59N3O3/c1-25(32-13-14-33-31-12-11-28-23-29(43)16-18-38(28,3)34(31)17-19-39(32,33)4)10-15-36(44)40-20-6-8-26(2)42-35-24-30(45-5)22-27-9-7-21-41-37(27)35/h7,9,21-22,24-26,28-29,31-34,42-43H,6,8,10-20,23H2,1-5H3,(H,40,44) |
| InChIKey | FSFNWEAXMCCHTQ-UHFFFAOYSA-N |
| Mol Weight | 617.9 g/mol |
| Molecular Formula | C39H59N3O3 |
| Exact Mass | 617.455643 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | EZl6MK65wYi |
|---|---|
| Name | Lithocholyl derivative of primaquine |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 617.455642769 u |
| Formula | C39H59N3O3 |
| InChI | InChI=1S/C39H59N3O3/c1-25(32-13-14-33-31-12-11-28-23-29(43)16-18-38(28,3)34(31)17-19-39(32,33)4)10-15-36(44)40-20-6-8-26(2)42-35-24-30(45-5)22-27-9-7-21-41-37(27)35/h7,9,21-22,24-26,28-29,31-34,42-43H,6,8,10-20,23H2,1-5H3,(H,40,44) |
| InChIKey | FSFNWEAXMCCHTQ-UHFFFAOYSA-N |
| Molecular Weight | 617.919 g/mol |
| SMILES | C1(CCC2(C(C1)CCC1C2CCC2(C1CCC2C(CCC(NCCCC(NC1=CC(=CC=2C1=NC=CC2)OC)C)=O)C)C)C)O |