![N-[2-[(2S)-[(1S)-AMINO-2-PHENYLETHYL]-5-OXOPIPERAZIN-1-YL]-ACETYL]-LYS(Z)-NH-BN-HYDROCHLORIDE](/api/spectrum/J3tIEECeKyJ/structure.png?h=300&w=458 "N-[2-[(2S)-[(1S)-AMINO-2-PHENYLETHYL]-5-OXOPIPERAZIN-1-YL]-ACETYL]-LYS(Z)-NH-BN-HYDROCHLORIDE")
| SpectraBase Compound ID | JEYYoh6idMw |
|---|---|
| InChI | InChI=1S/C35H44N6O5.ClH/c36-29(20-26-12-4-1-5-13-26)31-22-38-32(42)23-41(31)24-33(43)40-30(34(44)39-21-27-14-6-2-7-15-27)18-10-11-19-37-35(45)46-25-28-16-8-3-9-17-28;/h1-9,12-17,29-31H,10-11,18-25,36H2,(H,37,45)(H,38,42)(H,39,44)(H,40,43);1H/t29-,30?,31-;/m0./s1 |
| InChIKey | MKXOPPOFEGANAH-ODEDLURYSA-N |
| Mol Weight | 665.2 g/mol |
| Molecular Formula | C35H45ClN6O5 |
| Exact Mass | 664.313996 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | J3tIEECeKyJ |
|---|---|
| Name | N-[2-[(2S)-[(1S)-AMINO-2-PHENYLETHYL]-5-OXOPIPERAZIN-1-YL]-ACETYL]-LYS(Z)-NH-BN-HYDROCHLORIDE |
| Compound Number | 8B |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C35H45ClN6O5 |
| InChI | InChI=1S/C35H44N6O5.ClH/c36-29(20-26-12-4-1-5-13-26)31-22-38-32(42)23-41(31)24-33(43)40-30(34(44)39-21-27-14-6-2-7-15-27)18-10-11-19-37-35(45)46-25-28-16-8-3-9-17-28;/h1-9,12-17,29-31H,10-11,18-25,36H2,(H,37,45)(H,38,42)(H,39,44)(H,40,43);1H/t29-,30?,31-;/m0./s1 |
| InChIKey | MKXOPPOFEGANAH-ODEDLURYSA-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 | 665.233 g/mol |
| Solvent | DMSO-D6 |
| Source File Reference | UWBT14757 |