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(4A-R*,5-S*)-2-BENZYL-5-[N-(TERT.-BUTOXYCARBONYL)-L-TRYPTOPHYL]-AMINO-3-OXO-1-THIOXOPERHYDROPYRIDO-[1,2-C]-PYRIMIDINE
SpectraBase Compound ID HqcKuFIFfi3
InChI InChI=1S/C31H37N5O4S/c1-31(2,3)40-29(39)34-25(16-21-18-32-23-13-8-7-12-22(21)23)28(38)33-24-14-9-15-35-26(24)17-27(37)36(30(35)41)19-20-10-5-4-6-11-20/h4-8,10-13,18,24-26,32H,9,14-17,19H2,1-3H3,(H,33,38)(H,34,39)/t24-,25-,26+/m0/s1
InChIKey XCJKSJQOSBEHKV-KKUQBAQOSA-N
Mol Weight 575.7 g/mol
Molecular Formula C31H37N5O4S
Exact Mass 575.256626 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID CTigKW9Ca0C
Name (4A-R*,5-S*)-2-BENZYL-5-[N-(TERT.-BUTOXYCARBONYL)-L-TRYPTOPHYL]-AMINO-3-OXO-1-THIOXOPERHYDROPYRIDO-[1,2-C]-PYRIMIDINE
Compound Number 5B
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C31H37N5O4S
InChI InChI=1S/C31H37N5O4S/c1-31(2,3)40-29(39)34-25(16-21-18-32-23-13-8-7-12-22(21)23)28(38)33-24-14-9-15-35-26(24)17-27(37)36(30(35)41)19-20-10-5-4-6-11-20/h4-8,10-13,18,24-26,32H,9,14-17,19H2,1-3H3,(H,33,38)(H,34,39)/t24-,25-,26+/m0/s1
InChIKey XCJKSJQOSBEHKV-KKUQBAQOSA-N
Literature Reference Author J.M.BARTOLOME-NEBREDA,M.T.GARCIA-LOPEZ,R.GONZALES-MUNIZ,E.CE NARRUZABEITIA,M.LATO
Literature Reference Citation J.MED.CHEM.,44,4196(2001)
Literature Reference DOI 10.1021/jm010898i
Molecular Weight 575.726 g/mol
Sample ID 45190
Solvent CDCl3