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4-[O(6)-(4-BROMOTHENYL)-GUAN-9-YL]-BUT-2-YNYL-BETA-D-GLUCOPYRANOSIDE
SpectraBase Compound ID Hwyx4ZgfQH7
InChI InChI=1S/C20H22BrN5O7S/c21-10-5-11(34-8-10)7-32-18-13-17(24-20(22)25-18)23-9-26(13)3-1-2-4-31-19-16(30)15(29)14(28)12(6-27)33-19/h5,8-9,12,14-16,19,27-30H,3-4,6-7H2,(H2,22,24,25)/t12-,14-,15+,16-,19-/m1/s1
InChIKey VIRCLFNBXGXIQG-IIRRGFMQSA-N
Mol Weight 556.39 g/mol
Molecular Formula C20H22BrN5O7S
Exact Mass 555.042332 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID INrQBNa72vM
Name 4-[O(6)-(4-BROMOTHENYL)-GUAN-9-YL]-BUT-2-YNYL-BETA-D-GLUCOPYRANOSIDE
Compound Number 26
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C20H22BrN5O7S
InChI InChI=1S/C20H22BrN5O7S/c21-10-5-11(34-8-10)7-32-18-13-17(24-20(22)25-18)23-9-26(13)3-1-2-4-31-19-16(30)15(29)14(28)12(6-27)33-19/h5,8-9,12,14-16,19,27-30H,3-4,6-7H2,(H2,22,24,25)/t12-,14-,15+,16-,19-/m1/s1
InChIKey VIRCLFNBXGXIQG-IIRRGFMQSA-N
Literature Reference Author J.REINHARD,W.E.HULL,C.W.V.D.LIETH,U.EICHHORN,H.C.KLIEM,B.KAI NA,M.WIESSLER
Literature Reference Citation J.MED.CHEM.,44,4050(2001)
Literature Reference DOI 10.1021/jm010006e
Molecular Weight 556.388 g/mol
Sample ID 45164
Solvent DMSO-D6