| SpectraBase Compound ID | At1jca0vWuY |
|---|---|
| InChI | InChI=1S/C38H44N2O7/c1-39-14-12-25-20-34(44-4)32(41)21-28(25)30(39)18-24-10-11-33(43-3)35(19-24)47-26-9-7-8-23(16-26)17-31-29-22-36(45-5)38(46-6)37(42)27(29)13-15-40(31)2/h7-11,16,19-22,30-31,41-42H,12-15,17-18H2,1-6H3/t30-,31-/m0/s1 |
| InChIKey | LLNHGKPRMKUALO-CONSDPRKSA-N |
| Mol Weight | 640.8 g/mol |
| Molecular Formula | C38H44N2O7 |
| Exact Mass | 640.314852 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | IPWLUWToDhS |
|---|---|
| Name | Thalirugine |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 640.314851758 u |
| Formula | C38H44N2O7 |
| InChI | InChI=1S/C38H44N2O7/c1-39-14-12-25-20-34(44-4)32(41)21-28(25)30(39)18-24-10-11-33(43-3)35(19-24)47-26-9-7-8-23(16-26)17-31-29-22-36(45-5)38(46-6)37(42)27(29)13-15-40(31)2/h7-11,16,19-22,30-31,41-42H,12-15,17-18H2,1-6H3/t30-,31-/m0/s1 |
| InChIKey | LLNHGKPRMKUALO-CONSDPRKSA-N |
| Molecular Weight | 640.777 g/mol |
| SMILES | C12=C(C(O)=C(C(=C2)OC)OC)CCN([C@]1(CC=1C=C(OC2=C(C=CC(C[C@]3(C4=C(C=C(C(=C4)O)OC)CCN3C)[H])=C2)OC)C=CC1)[H])C |