![N-[2-[4-BENZYL-(2S)-[(1S)-AMINO-2-PHENYLETHYL]-5-OXO-PIPERAZIN-1-YL]-ACETYL]-ARG(PBF)-NH-BN-HYDROCHLORIDE](/api/spectrum/K3BL8ZXTuYQ/structure.png?h=300&w=458 "N-[2-[4-BENZYL-(2S)-[(1S)-AMINO-2-PHENYLETHYL]-5-OXO-PIPERAZIN-1-YL]-ACETYL]-ARG(PBF)-NH-BN-HYDROCHLORIDE")
| SpectraBase Compound ID | FLm1EGT5FE0 |
|---|---|
| InChI | InChI=1S/C47H60N8O6S.ClH/c1-31-32(2)44(33(3)37-25-47(4,5)61-43(31)37)62(59,60)53-46(49)50-23-15-22-39(45(58)51-26-35-18-11-7-12-19-35)52-41(56)29-54-30-42(57)55(27-36-20-13-8-14-21-36)28-40(54)38(48)24-34-16-9-6-10-17-34;/h6-14,16-21,38-40H,15,22-30,48H2,1-5H3,(H,51,58)(H,52,56)(H3,49,50,53);1H/t38-,39?,40-;/m0./s1 |
| InChIKey | QKYVWXIHWHXNNE-BWYJCEIOSA-N |
| Mol Weight | 901.6 g/mol |
| Molecular Formula | C47H61ClN8O6S |
| Exact Mass | 900.412331 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | K3BL8ZXTuYQ |
|---|---|
| Name | N-[2-[4-BENZYL-(2S)-[(1S)-AMINO-2-PHENYLETHYL]-5-OXO-PIPERAZIN-1-YL]-ACETYL]-ARG(PBF)-NH-BN-HYDROCHLORIDE |
| Compound Number | 16C |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C47H61ClN8O6S |
| InChI | InChI=1S/C47H60N8O6S.ClH/c1-31-32(2)44(33(3)37-25-47(4,5)61-43(31)37)62(59,60)53-46(49)50-23-15-22-39(45(58)51-26-35-18-11-7-12-19-35)52-41(56)29-54-30-42(57)55(27-36-20-13-8-14-21-36)28-40(54)38(48)24-34-16-9-6-10-17-34;/h6-14,16-21,38-40H,15,22-30,48H2,1-5H3,(H,51,58)(H,52,56)(H3,49,50,53);1H/t38-,39?,40-;/m0./s1 |
| InChIKey | QKYVWXIHWHXNNE-BWYJCEIOSA-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 | 901.564 g/mol |
| Solvent | DMSO-D6 |
| Source File Reference | UWBT14787 |