John Wiley & Sons, Inc. SpectraBase; SpectraBase Compound ID=3fahcCkFDNC SpectraBase Spectrum ID=28K5Z1vPIo1

(accessed ).
DESULFO-4-METHYLTHIOBUTYL-GLUCOSINOLATE
SpectraBase Compound ID 3fahcCkFDNC
InChI InChI=1S/C19H27NO7S2/c1-28-10-6-5-9-14(20-25)29-19-17(23)16(22)15(21)13(27-19)11-26-18(24)12-7-3-2-4-8-12/h2-4,7-8,13,15-17,19,21-23,25H,5-6,9-11H2,1H3/b20-14+/t13-,15-,16+,17-,19-/m0/s1
InChIKey AIEFPABGWBQQIE-RJENFBQNSA-N
Mol Weight 445.55 g/mol
Molecular Formula C19H27NO7S2
Exact Mass 445.122896 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 28K5Z1vPIo1
Name DESULFO-4-METHYLTHIOBUTYL-GLUCOSINOLATE
Compound Number D4
Copyright Copyright © 2016-2021 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C19H26NO7S2
InChI InChI=1S/C19H27NO7S2/c1-28-10-6-5-9-14(20-25)29-19-17(23)16(22)15(21)13(27-19)11-26-18(24)12-7-3-2-4-8-12/h2-4,7-8,13,15-17,19,21-23,25H,5-6,9-11H2,1H3/b20-14+/t13-,15-,16+,17-,19-/m0/s1
InChIKey AIEFPABGWBQQIE-RJENFBQNSA-N
Literature Reference Author M.REICHELT,P.D.BROWN,B.SCHNEIDER,N.J.OLDHAM,E.STAUBER,J.TOKU HISA,D.J.KLIEBENSTEI
Literature Reference Citation PHYTOCHEM.,59,663(2002)
Literature Reference DOI 10.1016/S0031-9422(02)00014-6
Molecular Weight 444.538 g/mol
Solvent DMSO-D6
Source File Reference UWVN2772
SpectraBase Batch ID AjTshGXXSkk