![N-[N2-carboxy-N5-(nitroamidino)-L-ornithyl]tyrosine, N2-(p-nitrobenzyl)ester, ethyl ester](/api/spectrum/9nrBBCQnARK/structure.png?h=300&w=458 "N-[N2-carboxy-N5-(nitroamidino)-L-ornithyl]tyrosine, N2-(p-nitrobenzyl)ester, ethyl ester")
| SpectraBase Compound ID | D1aSogvRzan |
|---|---|
| InChI | InChI=1S/C25H31N7O10/c1-2-41-23(35)21(14-16-7-11-19(33)12-8-16)28-22(34)20(4-3-13-27-24(26)30-32(39)40)29-25(36)42-15-17-5-9-18(10-6-17)31(37)38/h5-12,20-21,33H,2-4,13-15H2,1H3,(H,28,34)(H,29,36)(H3,26,27,30) |
| InChIKey | UZHAUPHWDNLIJE-UHFFFAOYSA-N |
| Mol Weight | 589.56 g/mol |
| Molecular Formula | C25H31N7O10 |
| Exact Mass | 589.21324 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 9nrBBCQnARK |
|---|---|
| Name | N-[N2-Carboxy-N5-(nitroamidino)-L-ornithyl]tyrosine, N2-(p-nitrobenzyl)ester, ethyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 589.213240216 u |
| Formula | C25H31N7O10 |
| InChI | InChI=1S/C25H31N7O10/c1-2-41-23(35)21(14-16-7-11-19(33)12-8-16)28-22(34)20(4-3-13-27-24(26)30-32(39)40)29-25(36)42-15-17-5-9-18(10-6-17)31(37)38/h5-12,20-21,33H,2-4,13-15H2,1H3,(H,28,34)(H,29,36)(H3,26,27,30) |
| InChIKey | UZHAUPHWDNLIJE-UHFFFAOYSA-N |
| Molecular Weight | 589.562 g/mol |
| SMILES | N(C(OCC1=CC=C(C=C1)N(=O)=O)=O)C(CCCNC(NN(=O)=O)=N)C(NC(CC1=CC=C(C=C1)O)C(OCC)=O)=O |