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N-[4-[[2-(AMINO-4,7-DIHYDRO-4,6-DIOXO-5H-PYRROLO-[2,3-D]-PYRIMIDIN-5-YL)-ETHYL]-BENZOYL]-L-GLUTAMIC-ACID;LY338979
SpectraBase Compound ID LEtWTbXtkfZ
InChI InChI=1S/C21H22N4O7/c22-15-9-14-17(20(30)25-15)12(19(29)24-14)6-3-10-1-4-11(5-2-10)18(28)23-13(21(31)32)7-8-16(26)27/h1-2,4-5,9,12-13H,3,6-8H2,(H,23,28)(H,24,29)(H,26,27)(H,31,32)(H3,22,25,30)/t12?,13-/m0/s1
InChIKey SFAVZVKHMLWTPN-ABLWVSNPSA-N
Mol Weight 442.43 g/mol
Molecular Formula C21H22N4O7
Exact Mass 442.148849 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID HqiJNCZOn9h
Name N-[4-[[2-(AMINO-4,7-DIHYDRO-4,6-DIOXO-5H-PYRROLO-[2,3-D]-PYRIMIDIN-5-YL)-ETHYL]-BENZOYL]-L-GLUTAMIC-ACID;LY338979
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C21H22N4O7
InChI InChI=1S/C21H22N4O7/c22-15-9-14-17(20(30)25-15)12(19(29)24-14)6-3-10-1-4-11(5-2-10)18(28)23-13(21(31)32)7-8-16(26)27/h1-2,4-5,9,12-13H,3,6-8H2,(H,23,28)(H,24,29)(H,26,27)(H,31,32)(H3,22,25,30)/t12?,13-/m0/s1
InChIKey SFAVZVKHMLWTPN-ABLWVSNPSA-N
Literature Reference Author J.M.WOODLAND,C.J.BARNETT,D.E.DORMAN,J.M.GRUBER,C.SHIH,L.A.SP ANGLE,T.M.WILSON,W.J
Literature Reference Citation DRUG.MET.DISP.,25,693(1997)
Molecular Weight 442.428 g/mol
Source File Reference UWLU74502