![N-[2-[4-BENZYL-(2S)-[(1S)-(3-BENZYLUREIDO)-2-PHENYLETHYL]-5-OXO-PIPERAZIN-1-YL]-ACETYL]-ORN(Z)-NH-BN](/api/spectrum/JKvtFC4wwxS/structure.png?h=300&w=458 "N-[2-[4-BENZYL-(2S)-[(1S)-(3-BENZYLUREIDO)-2-PHENYLETHYL]-5-OXO-PIPERAZIN-1-YL]-ACETYL]-ORN(Z)-NH-BN")
| SpectraBase Compound ID | 2apPEe66z3y |
|---|---|
| InChI | InChI=1S/C49H55N7O6/c57-45(53-42(47(59)51-30-38-19-8-2-9-20-38)27-16-28-50-49(61)62-36-41-25-14-5-15-26-41)34-55-35-46(58)56(32-40-23-12-4-13-24-40)33-44(55)43(29-37-17-6-1-7-18-37)54-48(60)52-31-39-21-10-3-11-22-39/h1-15,17-26,42-44H,16,27-36H2,(H,50,61)(H,51,59)(H,53,57)(H2,52,54,60)/t42?,43-,44-/m0/s1 |
| InChIKey | JEGXJTIXWRKDPH-MHEZJPMDSA-N |
| Mol Weight | 838.0 g/mol |
| Molecular Formula | C49H55N7O6 |
| Exact Mass | 837.421383 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | JKvtFC4wwxS |
|---|---|
| Name | N-[2-[4-BENZYL-(2S)-[(1S)-(3-BENZYLUREIDO)-2-PHENYLETHYL]-5-OXO-PIPERAZIN-1-YL]-ACETYL]-ORN(Z)-NH-BN |
| Compound Number | 18A |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C49H55N7O6 |
| InChI | InChI=1S/C49H55N7O6/c57-45(53-42(47(59)51-30-38-19-8-2-9-20-38)27-16-28-50-49(61)62-36-41-25-14-5-15-26-41)34-55-35-46(58)56(32-40-23-12-4-13-24-40)33-44(55)43(29-37-17-6-1-7-18-37)54-48(60)52-31-39-21-10-3-11-22-39/h1-15,17-26,42-44H,16,27-36H2,(H,50,61)(H,51,59)(H,53,57)(H2,52,54,60)/t42?,43-,44-/m0/s1 |
| InChIKey | JEGXJTIXWRKDPH-MHEZJPMDSA-N |
| Literature Reference Author | A.M.VALDIVIELSO,M.T.GARCIA-LOPEZ,M.GUTIERREZ-RODRIGUEZ,R.HER RANZ |
| Literature Reference Citation | MOLECULES,19,4814(2014) |
| Literature Reference DOI | 10.3390/molecules19044814 |
| Molecular Weight | 838.019 g/mol |
| Solvent | CDCl3 |
| Source File Reference | UWBT14795 |