![N-[2-[4-BENZYL-(2S)-[(1S)-AMINO]-2-PHENYLETHYL]-5-OXO-PIPERAZIN-1-YL]-ACETYL]-ORN(Z)-NH-BN-HYDROCHLORIDE](/api/spectrum/7iklu2vR7J4/structure.png?h=300&w=458 "N-[2-[4-BENZYL-(2S)-[(1S)-AMINO]-2-PHENYLETHYL]-5-OXO-PIPERAZIN-1-YL]-ACETYL]-ORN(Z)-NH-BN-HYDROCHLORIDE")
| SpectraBase Compound ID | 3v4ZLcaax0I |
|---|---|
| InChI | InChI=1S/C41H48N6O5.ClH/c42-35(24-31-14-5-1-6-15-31)37-27-47(26-33-18-9-3-10-19-33)39(49)29-46(37)28-38(48)45-36(40(50)44-25-32-16-7-2-8-17-32)22-13-23-43-41(51)52-30-34-20-11-4-12-21-34;/h1-12,14-21,35-37H,13,22-30,42H2,(H,43,51)(H,44,50)(H,45,48);1H/t35-,36?,37-;/m0./s1 |
| InChIKey | XPONXSRUJNCESB-KMKWASJFSA-N |
| Mol Weight | 741.3 g/mol |
| Molecular Formula | C41H49ClN6O5 |
| Exact Mass | 740.345296 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 7iklu2vR7J4 |
|---|---|
| Name | N-[2-[4-BENZYL-(2S)-[(1S)-AMINO]-2-PHENYLETHYL]-5-OXO-PIPERAZIN-1-YL]-ACETYL]-ORN(Z)-NH-BN-HYDROCHLORIDE |
| Compound Number | 16A |
| Copyright | Copyright © 2016-2025 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C41H49ClN6O5 |
| InChI | InChI=1S/C41H48N6O5.ClH/c42-35(24-31-14-5-1-6-15-31)37-27-47(26-33-18-9-3-10-19-33)39(49)29-46(37)28-38(48)45-36(40(50)44-25-32-16-7-2-8-17-32)22-13-23-43-41(51)52-30-34-20-11-4-12-21-34;/h1-12,14-21,35-37H,13,22-30,42H2,(H,43,51)(H,44,50)(H,45,48);1H/t35-,36?,37-;/m0./s1 |
| InChIKey | XPONXSRUJNCESB-KMKWASJFSA-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 | 741.330 g/mol |
| Solvent | CDCl3 |
| Source File Reference | UWBT14783 |