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dl-3,4,5,6-Tetra-o-benzyl-1-deoxy-1-fluoro-2-o-propionyl-myo-inositol

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dl-3,4,5,6-Tetra-o-benzyl-1-deoxy-1-fluoro-2-o-propionyl-myo-inositol
SpectraBase Compound ID HyGseqVxeTW
InChI InChI=1S/C37H39FO6/c1-2-31(39)44-34-32(38)33(40-23-27-15-7-3-8-16-27)35(41-24-28-17-9-4-10-18-28)37(43-26-30-21-13-6-14-22-30)36(34)42-25-29-19-11-5-12-20-29/h3-22,32-37H,2,23-26H2,1H3/t32-,33-,34+,35+,36-,37-/m0/s1
InChIKey PSTYKTZWTWTADI-QWSSYYLQSA-N
Mol Weight 598.7 g/mol
Molecular Formula C37H39FO6
Exact Mass 598.273067 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 7ZPgGxIWc0E
Name dl-3,4,5,6-Tetra-o-benzyl-1-deoxy-1-fluoro-2-o-propionyl-myo-inositol
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 598.273067133 u
Formula C37H39FO6
InChI InChI=1S/C37H39FO6/c1-2-31(39)44-34-32(38)33(40-23-27-15-7-3-8-16-27)35(41-24-28-17-9-4-10-18-28)37(43-26-30-21-13-6-14-22-30)36(34)42-25-29-19-11-5-12-20-29/h3-22,32-37H,2,23-26H2,1H3/t32-,33-,34+,35+,36-,37-/m0/s1
InChIKey PSTYKTZWTWTADI-QWSSYYLQSA-N
Molecular Weight 598.711 g/mol
SMILES [C@]1([C@@]([C@@](OCC2=CC=CC=C2)([C@@]([C@]([C@@]1(F)[H])(OCC1=CC=CC=C1)[H])(OCC1=CC=CC=C1)[H])[H])(OCC=1C=CC=CC1)[H])(OC(=O)CC)[H]