![N-[2-[(2S)-[(1S)-(3-BENZYLUREIDO)-2-PHENYLETHYL]-5-OXO-PIPERAZIN-1-YL]-ACETYL]-ORN(Z)-NH-BN](/api/spectrum/B8vFRNAjl0g/structure.png?h=300&w=458 "N-[2-[(2S)-[(1S)-(3-BENZYLUREIDO)-2-PHENYLETHYL]-5-OXO-PIPERAZIN-1-YL]-ACETYL]-ORN(Z)-NH-BN")
| SpectraBase Compound ID | HcJiVZdJ4vK |
|---|---|
| InChI | InChI=1S/C42H49N7O6/c50-38-28-49(37(27-44-38)36(24-31-14-5-1-6-15-31)48-41(53)46-26-33-18-9-3-10-19-33)29-39(51)47-35(40(52)45-25-32-16-7-2-8-17-32)22-13-23-43-42(54)55-30-34-20-11-4-12-21-34/h1-12,14-21,35-37H,13,22-30H2,(H,43,54)(H,44,50)(H,45,52)(H,47,51)(H2,46,48,53)/t35?,36-,37-/m0/s1 |
| InChIKey | SXGSVFCUZWRUOG-JXFJOITASA-N |
| Mol Weight | 747.9 g/mol |
| Molecular Formula | C42H49N7O6 |
| Exact Mass | 747.374432 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | B8vFRNAjl0g |
|---|---|
| Name | N-[2-[(2S)-[(1S)-(3-BENZYLUREIDO)-2-PHENYLETHYL]-5-OXO-PIPERAZIN-1-YL]-ACETYL]-ORN(Z)-NH-BN |
| Compound Number | 10A |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C42H49N7O6 |
| InChI | InChI=1S/C42H49N7O6/c50-38-28-49(37(27-44-38)36(24-31-14-5-1-6-15-31)48-41(53)46-26-33-18-9-3-10-19-33)29-39(51)47-35(40(52)45-25-32-16-7-2-8-17-32)22-13-23-43-42(54)55-30-34-20-11-4-12-21-34/h1-12,14-21,35-37H,13,22-30H2,(H,43,54)(H,44,50)(H,45,52)(H,47,51)(H2,46,48,53)/t35?,36-,37-/m0/s1 |
| InChIKey | SXGSVFCUZWRUOG-JXFJOITASA-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 | 747.894 g/mol |
| Solvent | ACETONE-D6 |
| Source File Reference | UWBT14763 |