| SpectraBase Compound ID | 9gcVLPVf7sY |
|---|---|
| InChI | InChI=1S/C34H39N3O9/c1-7-44-32(40)29-22-12-17-26(43-6)27(19-22)45-24-13-8-20(9-14-24)18-25(35-33(41)46-34(2,3)4)30(38)36-28(31(39)37-29)21-10-15-23(42-5)16-11-21/h8-17,19,25,28-29H,7,18H2,1-6H3,(H,35,41)(H,36,38)(H,37,39)/t25-,28+,29?/m1/s1 |
| InChIKey | JBEUALJQMZPTSK-RUOUSHNOSA-N |
| Mol Weight | 633.7 g/mol |
| Molecular Formula | C34H39N3O9 |
| Exact Mass | 633.26863 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | JOdCujUENUB |
|---|---|
| Name | 16-Menbered cyclic peptide |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 633.268629839 u |
| Formula | C34H39N3O9 |
| InChI | InChI=1S/C34H39N3O9/c1-7-44-32(40)29-22-12-17-26(43-6)27(19-22)45-24-13-8-20(9-14-24)18-25(35-33(41)46-34(2,3)4)30(38)36-28(31(39)37-29)21-10-15-23(42-5)16-11-21/h8-17,19,25,28-29H,7,18H2,1-6H3,(H,35,41)(H,36,38)(H,37,39)/t25-,28+,29?/m1/s1 |
| InChIKey | JBEUALJQMZPTSK-RUOUSHNOSA-N |
| Molecular Weight | 633.698 g/mol |
| SMILES | C1(NC(C=2C=C(OC3=CC=C(C[C@](C(N[C@]1(C1=CC=C(C=C1)OC)[H])=O)(NC(OC(C)(C)C)=O)[H])C=C3)C(=CC2)OC)C(=O)OCC)=O |