| SpectraBase Compound ID | 9GOTwcg9FGp |
|---|---|
| InChI | InChI=1S/C39H39N3O6/c1-26(40-39(46)48-25-33-31-19-10-8-17-29(31)30-18-9-11-20-32(30)33)37(44)42-22-12-21-35(42)36(43)41-34(23-27-13-4-2-5-14-27)38(45)47-24-28-15-6-3-7-16-28/h2-11,13-20,26,33-35H,12,21-25H2,1H3,(H,40,46)(H,41,43)/t26-,34-,35-/m0/s1 |
| InChIKey | GHLFGTMYBADYJI-RGVLNFNISA-N |
| Mol Weight | 645.8 g/mol |
| Molecular Formula | C39H39N3O6 |
| Exact Mass | 645.283886 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | E1i3vTZhjPg |
|---|---|
| Name | Fmoc-ala-pro-phe-obn |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 645.283885982 u |
| Formula | C39H39N3O6 |
| InChI | InChI=1S/C39H39N3O6/c1-26(40-39(46)48-25-33-31-19-10-8-17-29(31)30-18-9-11-20-32(30)33)37(44)42-22-12-21-35(42)36(43)41-34(23-27-13-4-2-5-14-27)38(45)47-24-28-15-6-3-7-16-28/h2-11,13-20,26,33-35H,12,21-25H2,1H3,(H,40,46)(H,41,43)/t26-,34-,35-/m0/s1 |
| InChIKey | GHLFGTMYBADYJI-RGVLNFNISA-N |
| Molecular Weight | 645.756 g/mol |
| SMILES | C(N1[C@](C(N[C@](C(OCC2=CC=CC=C2)=O)(CC2=CC=CC=C2)[H])=O)(CCC1)[H])([C@@](NC(OCC1C2=C(C=CC=C2)C2=C1C=CC=C2)=O)(C)[H])=O |