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N-Benzoyloxycarbonyl-l-aspartic acid-a-(4-nitrobenzyl) ester; dicyclohexyl-ammonium salt

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N-Benzoyloxycarbonyl-l-aspartic acid-a-(4-nitrobenzyl) ester; dicyclohexyl-ammonium salt
SpectraBase Compound ID 1vtYhsWUi1R
InChI InChI=1S/C19H18N2O8.C12H23N/c22-17(23)10-16(20-19(25)29-12-13-4-2-1-3-5-13)18(24)28-11-14-6-8-15(9-7-14)21(26)27;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-9,16H,10-12H2,(H,20,25)(H,22,23);11-13H,1-10H2/t16-;/m1./s1
InChIKey DYMBNUXVVBUPKT-PKLMIRHRSA-N
Mol Weight 583.68 g/mol
Molecular Formula C31H41N3O8
Exact Mass 583.289365 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 3V7I281bBva
Name N-Benzoyloxycarbonyl-L-aspartic acid-A-(4-nitrobenzyl) ester; dicyclohexyl-ammonium salt
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 583.289365284 u
Formula C31H41N3O8
InChI InChI=1S/C19H18N2O8.C12H23N/c22-17(23)10-16(20-19(25)29-12-13-4-2-1-3-5-13)18(24)28-11-14-6-8-15(9-7-14)21(26)27;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-9,16H,10-12H2,(H,20,25)(H,22,23);11-13H,1-10H2/t16-;/m1./s1
InChIKey DYMBNUXVVBUPKT-PKLMIRHRSA-N
Molecular Weight 583.682 g/mol
SMILES [NH2+](C1CCCCC1)C1CCCCC1.N([C@](CC([O-])=O)(C(OCc1ccc(cc1)N(=O)=O)=O)[H])C(OCc1ccccc1)=O