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Neoglucobrassicin anion

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Neoglucobrassicin anion
SpectraBase Compound ID 2MepAq9baOq
InChI InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/p-1/b18-13-
InChIKey PKKMITFKYRCCOL-AQTBWJFISA-M
Mol Weight 477.48 g/mol
Molecular Formula C17H21N2O10S2
Exact Mass 477.063762 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID f1nR8hKxbN
Name Neoglucobrassicin anion
Comments GLUCOSE SIGNALS AT 82.5-61.2 PPM, STRUCTURE IS CHANGED - REASSIGNED A.H.
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Formula C17H21N2O10S2
InChI InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/p-1/b18-13-
InChIKey PKKMITFKYRCCOL-AQTBWJFISA-M
Instrument Name Bruker WH-200
Literature Reference A.B. Hanley, K.R. Parsley, J.A.Lewis, J. Chem. Soc. Perkin I 2273 (1990).
NMR Standard TMS Ext.
Origin Chemical Concepts. A Wiley Division. Weinheim, Germany
Solvent not reported