| SpectraBase Compound ID | 43KPgK3NGO |
|---|---|
| InChI | InChI=1S/C37H40N2O6/c1-38-13-11-25-18-32(42-3)33-20-27(25)28(38)15-22-5-7-23(8-6-22)21-44-37-34(43-4)19-26-12-14-39(2)29(35(26)36(37)41)16-24-9-10-30(40)31(17-24)45-33/h5-10,17-20,28-29,40-41H,11-16,21H2,1-4H3/t28-,29?/m0/s1 |
| InChIKey | AKLNQRORJGMFLS-XLTVJXRZSA-N |
| Mol Weight | 608.7 g/mol |
| Molecular Formula | C37H40N2O6 |
| Exact Mass | 608.288637 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | IgW6nt888v9 |
|---|---|
| Name | Cissampentin |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 608.288637010 u |
| Formula | C37H40N2O6 |
| InChI | InChI=1S/C37H40N2O6/c1-38-13-11-25-18-32(42-3)33-20-27(25)28(38)15-22-5-7-23(8-6-22)21-44-37-34(43-4)19-26-12-14-39(2)29(35(26)36(37)41)16-24-9-10-30(40)31(17-24)45-33/h5-10,17-20,28-29,40-41H,11-16,21H2,1-4H3/t28-,29?/m0/s1 |
| InChIKey | AKLNQRORJGMFLS-XLTVJXRZSA-N |
| Molecular Weight | 608.735 g/mol |
| SMILES | C12=C(C=3OCC=4C=CC(C[C@]5(C=6C=C(OC7=CC(CC2N(C)CCC1=CC3OC)=CC=C7O)C(=CC6CCN5C)OC)[H])=CC4)O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.950019 |