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.alpha.-D-Glucose, 4,6-o-isopropylidene-1-o-methyl-6-o-[4-bromobenzenesulfonate]

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.alpha.-D-Glucose, 4,6-o-isopropylidene-1-o-methyl-6-o-[4-bromobenzenesulfonate]
SpectraBase Compound ID AoHjgA8Oy3i
InChI InChI=1S/C16H21BrO8S/c1-16(2)24-13-11(23-15(21-3)12(18)14(13)25-16)8-22-26(19,20)10-6-4-9(17)5-7-10/h4-7,11-15,18H,8H2,1-3H3/t11-,12-,13+,14+,15-/m0/s1
InChIKey DOBNSMJNWDGYPC-AHDPXTMNSA-N
Mol Weight 453.3 g/mol
Molecular Formula C16H21BrO8S
Exact Mass 452.014052 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 7k7tped3ops
Name .alpha.-D-Glucose, 4,6-o-isopropylidene-1-o-methyl-6-o-[4-bromobenzenesulfonate]
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 452.014051802 u
Formula C16H21BrO8S
InChI InChI=1S/C16H21BrO8S/c1-16(2)24-13-11(23-15(21-3)12(18)14(13)25-16)8-22-26(19,20)10-6-4-9(17)5-7-10/h4-7,11-15,18H,8H2,1-3H3/t11-,12-,13+,14+,15-/m0/s1
InChIKey DOBNSMJNWDGYPC-AHDPXTMNSA-N
Molecular Weight 453.300 g/mol
SMILES [C@@]12([C@@](O[C@@]([C@]([C@]2(OC(O1)(C)C)[H])(O)[H])(OC)[H])(COS(=O)(=O)C1=CC=C(C=C1)Br)[H])[H]