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dl-3-o-Methyl-2,6-di-o-benzyl-myo-inositol
SpectraBase Compound ID IDY8EWQKpLl
InChI InChI=1S/C21H26O6/c1-25-20-17(23)16(22)19(26-12-14-8-4-2-5-9-14)18(24)21(20)27-13-15-10-6-3-7-11-15/h2-11,16-24H,12-13H2,1H3/t16-,17-,18-,19+,20+,21-/m1/s1
InChIKey ADWQNFNJFFOCIC-COXXTLHVSA-N
Mol Weight 374.43 g/mol
Molecular Formula C21H26O6
Exact Mass 374.172939 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID G8GWiM9u6ri
Name dl-3-o-Methyl-2,6-di-o-benzyl-myo-inositol
Comments Computed using HOSE algorithm
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Exact Mass 374.172938551 u
Formula C21H26O6
InChI InChI=1S/C21H26O6/c1-25-20-17(23)16(22)19(26-12-14-8-4-2-5-9-14)18(24)21(20)27-13-15-10-6-3-7-11-15/h2-11,16-24H,12-13H2,1H3/t16-,17-,18-,19+,20+,21-/m1/s1
InChIKey ADWQNFNJFFOCIC-COXXTLHVSA-N
Molecular Weight 374.433 g/mol
SMILES [C@@]1([C@]([C@@](OCC=2C=CC=CC2)([C@]([C@@]([C@]1(O)[H])(O)[H])(OC)[H])[H])(O)[H])(OCC1=CC=CC=C1)[H]