![N-[2-[4-BENZYL-(2R)-[(1S)-AMINO]-2-PHENYLETHYL]-5-OXO-PIPERAZIN-1-YL]-ACETYL]-LYS(Z)-NH-BN-HYDROCHLORIDE](/api/spectrum/CuNGvTBNxKY/structure.png?h=300&w=458 "N-[2-[4-BENZYL-(2R)-[(1S)-AMINO]-2-PHENYLETHYL]-5-OXO-PIPERAZIN-1-YL]-ACETYL]-LYS(Z)-NH-BN-HYDROCHLORIDE")
| SpectraBase Compound ID | L4TT9KDB9JG |
|---|---|
| InChI | InChI=1S/C42H50N6O5.ClH/c43-36(25-32-15-5-1-6-16-32)38-28-48(27-34-19-9-3-10-20-34)40(50)30-47(38)29-39(49)46-37(41(51)45-26-33-17-7-2-8-18-33)23-13-14-24-44-42(52)53-31-35-21-11-4-12-22-35;/h1-12,15-22,36-38H,13-14,23-31,43H2,(H,44,52)(H,45,51)(H,46,49);1H/t36-,37?,38+;/m0./s1 |
| InChIKey | IUFTXEBUEGDNRC-KXHNXZMTSA-N |
| Mol Weight | 755.4 g/mol |
| Molecular Formula | C42H51ClN6O5 |
| Exact Mass | 754.360946 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | CuNGvTBNxKY |
|---|---|
| Name | N-[2-[4-BENZYL-(2R)-[(1S)-AMINO]-2-PHENYLETHYL]-5-OXO-PIPERAZIN-1-YL]-ACETYL]-LYS(Z)-NH-BN-HYDROCHLORIDE |
| Compound Number | 16B |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C42H51ClN6O5 |
| InChI | InChI=1S/C42H50N6O5.ClH/c43-36(25-32-15-5-1-6-16-32)38-28-48(27-34-19-9-3-10-20-34)40(50)30-47(38)29-39(49)46-37(41(51)45-26-33-17-7-2-8-18-33)23-13-14-24-44-42(52)53-31-35-21-11-4-12-22-35;/h1-12,15-22,36-38H,13-14,23-31,43H2,(H,44,52)(H,45,51)(H,46,49);1H/t36-,37?,38+;/m0./s1 |
| InChIKey | IUFTXEBUEGDNRC-KXHNXZMTSA-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 | 755.357 g/mol |
| Solvent | DMSO-D6 |
| Source File Reference | UWBT14784 |