| SpectraBase Compound ID | j9B0Wmb2bK |
|---|---|
| InChI | InChI=1S/C35H39N5O4/c1-22(2)31(40(3)4)35(43)39-30-32(24-10-6-5-7-11-24)44-26-16-14-23(15-17-26)18-19-36-33(41)29(38-34(30)42)20-25-21-37-28-13-9-8-12-27(25)28/h5-19,21-22,29-32,37H,20H2,1-4H3,(H,36,41)(H,38,42)(H,39,43)/b19-18-/t29-,30-,31-,32+/m0/s1 |
| InChIKey | BDHCXPWIDHVEQN-LKTJRWEVSA-N |
| Mol Weight | 593.7 g/mol |
| Molecular Formula | C35H39N5O4 |
| Exact Mass | 593.300205 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | K9BqjAXM2G4 |
|---|---|
| Name | Integerrin |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 593.300204752 u |
| Formula | C35H39N5O4 |
| InChI | InChI=1S/C35H39N5O4/c1-22(2)31(40(3)4)35(43)39-30-32(24-10-6-5-7-11-24)44-26-16-14-23(15-17-26)18-19-36-33(41)29(38-34(30)42)20-25-21-37-28-13-9-8-12-27(25)28/h5-19,21-22,29-32,37H,20H2,1-4H3,(H,36,41)(H,38,42)(H,39,43)/b19-18-/t29-,30-,31-,32+/m0/s1 |
| InChIKey | BDHCXPWIDHVEQN-LKTJRWEVSA-N |
| Molecular Weight | 593.728 g/mol |
| SMILES | [C@@]1(C(N[C@](C(N\C=C/C=2C=CC(O[C@@]1(C=1C=CC=CC1)[H])=CC2)=O)(CC1=CNC2=C1C=CC=C2)[H])=O)(NC([C@@](N(C)C)(C(C)C)[H])=O)[H] |