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dl-2-o-Benzoyl-3,4,5,6-tetra-o-benzyl-1-deoxy-1-fluoro-scylloinositol

View entire compound with spectra: 1 NMR, and 1 MS (GC)

dl-2-o-Benzoyl-3,4,5,6-tetra-o-benzyl-1-deoxy-1-fluoro-scylloinositol
SpectraBase Compound ID 3NNiZ3n8zPE
InChI InChI=1S/C41H39FO6/c42-35-36(44-26-30-16-6-1-7-17-30)38(45-27-31-18-8-2-9-19-31)40(47-29-33-22-12-4-13-23-33)39(46-28-32-20-10-3-11-21-32)37(35)48-41(43)34-24-14-5-15-25-34/h1-25,35-40H,26-29H2/t35-,36-,37+,38+,39-,40-/m0/s1
InChIKey CZPBDUWYAHMLTC-PHANLHFBSA-N
Mol Weight 646.8 g/mol
Molecular Formula C41H39FO6
Exact Mass 646.273067 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 66DJMaFVjf5
Name dl-2-o-Benzoyl-3,4,5,6-tetra-o-benzyl-1-deoxy-1-fluoro-scylloinositol
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 646.273067133 u
Formula C41H39FO6
InChI InChI=1S/C41H39FO6/c42-35-36(44-26-30-16-6-1-7-17-30)38(45-27-31-18-8-2-9-19-31)40(47-29-33-22-12-4-13-23-33)39(46-28-32-20-10-3-11-21-32)37(35)48-41(43)34-24-14-5-15-25-34/h1-25,35-40H,26-29H2/t35-,36-,37+,38+,39-,40-/m0/s1
InChIKey CZPBDUWYAHMLTC-PHANLHFBSA-N
Molecular Weight 646.755 g/mol
SMILES [C@]1([C@@]([C@@](OCC2=CC=CC=C2)([C@@]([C@]([C@@]1(F)[H])(OCC=1C=CC=CC1)[H])(OCC1=CC=CC=C1)[H])[H])(OCC1=CC=CC=C1)[H])(OC(=O)C=1C=CC=CC1)[H]