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7-[5'-O-BENZYL-3'-DEOXY-3'-(THEOPHYLLIN-7''-YL)-ALPHA-D-LYXOFURANOSYL]-THEOPHYLLINE;MAJOR-ISOMER
SpectraBase Compound ID BeE4XX5gnMm
InChI InChI=1S/C26H28N8O7/c1-29-20-17(22(36)31(3)25(29)38)33(12-27-20)16-15(11-40-10-14-8-6-5-7-9-14)41-24(19(16)35)34-13-28-21-18(34)23(37)32(4)26(39)30(21)2/h5-9,12-13,15-16,19,24,35H,10-11H2,1-4H3/t15-,16+,19+,24+/m1/s1
InChIKey JTUAVVXYSFLPOP-JENQJIHHSA-N
Mol Weight 564.56 g/mol
Molecular Formula C26H28N8O7
Exact Mass 564.208095 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID DzFDjLfJicl
Name 7-[5'-O-BENZYL-3'-DEOXY-3'-(THEOPHYLLIN-7''-YL)-ALPHA-D-LYXOFURANOSYL]-THEOPHYLLINE;MAJOR-ISOMER
Compound Number 6
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C26H28N8O7
InChI InChI=1S/C26H28N8O7/c1-29-20-17(22(36)31(3)25(29)38)33(12-27-20)16-15(11-40-10-14-8-6-5-7-9-14)41-24(19(16)35)34-13-28-21-18(34)23(37)32(4)26(39)30(21)2/h5-9,12-13,15-16,19,24,35H,10-11H2,1-4H3/t15-,16+,19+,24+/m1/s1
InChIKey JTUAVVXYSFLPOP-JENQJIHHSA-N
Literature Reference Author L.A.D.CIENFUEGOS,A.J.MOTA,R.ROBLES
Literature Reference Citation ORG.LETTERS,7,2161(2005)
Literature Reference DOI 10.1021/ol050496v
Molecular Weight 564.558 g/mol
Sample ID 42848
Solvent CDCl3