![N-[2-[4-BENZYL-5-OXO-(2S)-[2-PHENYL-(1S)-(3-PHENYLUREIDO)-ETHYL]-PIPERAZIN-1-YL]-ACETYL]-ORN-NH-BN-HYDROCHLORIDE](/api/spectrum/IQlOnxTgh9J/structure.png?h=300&w=458 "N-[2-[4-BENZYL-5-OXO-(2S)-[2-PHENYL-(1S)-(3-PHENYLUREIDO)-ETHYL]-PIPERAZIN-1-YL]-ACETYL]-ORN-NH-BN-HYDROCHLORIDE")
| SpectraBase Compound ID | KhifmDGqkpt |
|---|---|
| InChI | InChI=1S/C40H47N7O4.ClH/c41-23-13-22-34(39(50)42-25-31-16-7-2-8-17-31)44-37(48)28-46-29-38(49)47(26-32-18-9-3-10-19-32)27-36(46)35(24-30-14-5-1-6-15-30)45-40(51)43-33-20-11-4-12-21-33;/h1-12,14-21,34-36H,13,22-29,41H2,(H,42,50)(H,44,48)(H2,43,45,51);1H/t34?,35-,36-;/m0./s1 |
| InChIKey | KDOBVROOXDXMDR-LUTLNFQISA-N |
| Mol Weight | 726.3 g/mol |
| Molecular Formula | C40H48ClN7O4 |
| Exact Mass | 725.345631 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | IQlOnxTgh9J |
|---|---|
| Name | N-[2-[4-BENZYL-5-OXO-(2S)-[2-PHENYL-(1S)-(3-PHENYLUREIDO)-ETHYL]-PIPERAZIN-1-YL]-ACETYL]-ORN-NH-BN-HYDROCHLORIDE |
| Compound Number | 19A |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C40H48ClN7O4 |
| InChI | InChI=1S/C40H47N7O4.ClH/c41-23-13-22-34(39(50)42-25-31-16-7-2-8-17-31)44-37(48)28-46-29-38(49)47(26-32-18-9-3-10-19-32)27-36(46)35(24-30-14-5-1-6-15-30)45-40(51)43-33-20-11-4-12-21-33;/h1-12,14-21,34-36H,13,22-29,41H2,(H,42,50)(H,44,48)(H2,43,45,51);1H/t34?,35-,36-;/m0./s1 |
| InChIKey | KDOBVROOXDXMDR-LUTLNFQISA-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 | 726.319 g/mol |
| Solvent | DMSO-D6 |
| Source File Reference | UWBT14799 |