![Cyclo[val-ser(thiaz)-D-phe-ser(thiaz)-phe-pro-allo-thr(oxaz)]](/api/spectrum/6cnCO8rlVFO/structure.png?h=300&w=458 "Cyclo[val-ser(thiaz)-D-phe-ser(thiaz)-phe-pro-allo-thr(oxaz)]")
| SpectraBase Compound ID | 1WUcKi6Qaj3 |
|---|---|
| InChI | InChI=1S/C38H45N7O5S2/c1-21(2)30-37-42-28(20-52-37)32(46)39-25(17-23-11-6-4-7-12-23)36-41-27(19-51-36)33(47)40-26(18-24-13-8-5-9-14-24)38(49)45-16-10-15-29(45)35-44-31(22(3)50-35)34(48)43-30/h4-9,11-14,21-22,25-31H,10,15-20H2,1-3H3,(H,39,46)(H,40,47)(H,43,48)/t22-,25-,26+,27+,28+,29+,30?,31+/m1/s1 |
| InChIKey | RBBBWKUBQVARPL-UTSFVVAJSA-N |
| Mol Weight | 743.9 g/mol |
| Molecular Formula | C38H45N7O5S2 |
| Exact Mass | 743.29236 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 6cnCO8rlVFO |
|---|---|
| Name | Cyclo[val-ser(thiaz)-D-phe-ser(thiaz)-phe-pro-allo-thr(oxaz)] |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 743.292359920 u |
| Formula | C38H45N7O5S2 |
| InChI | InChI=1S/C38H45N7O5S2/c1-21(2)30-37-42-28(20-52-37)32(46)39-25(17-23-11-6-4-7-12-23)36-41-27(19-51-36)33(47)40-26(18-24-13-8-5-9-14-24)38(49)45-16-10-15-29(45)35-44-31(22(3)50-35)34(48)43-30/h4-9,11-14,21-22,25-31H,10,15-20H2,1-3H3,(H,39,46)(H,40,47)(H,43,48)/t22-,25-,26+,27+,28+,29+,30?,31+/m1/s1 |
| InChIKey | RBBBWKUBQVARPL-UTSFVVAJSA-N |
| Molecular Weight | 743.942 g/mol |
| SMILES | C12=N[C@@]([C@](O2)(C)[H])(C(NC(C2=N[C@](C(N[C@](CC3=CC=CC=C3)(C3=N[C@](C(N[C@](C(N4[C@]1(CCC4)[H])=O)(CC1=CC=CC=C1)[H])=O)(CS3)[H])[H])=O)(CS2)[H])C(C)C)=O)[H] |