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[(1as,1bs,2S,5ar,6S,6as)-1B,5A,6,6A-Tetrahydro-6-hydroxy-2-[(2-o-methyl-beta-D-glucopyranosyl)oxy]oxireno[4,5]cyclopenta[1,2-C]pyran-1A(2H)-yl]methyl 3,4-dimethoxybenzoate

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[(1as,1bs,2S,5ar,6S,6as)-1B,5A,6,6A-Tetrahydro-6-hydroxy-2-[(2-o-methyl-beta-D-glucopyranosyl)oxy]oxireno[4,5]cyclopenta[1,2-C]pyran-1A(2H)-yl]methyl 3,4-dimethoxybenzoate
SpectraBase Compound ID 2jhKAbv34vT
InChI InChI=1S/C25H32O13/c1-31-13-5-4-11(8-14(13)32-2)22(30)35-10-25-16-12(17(27)21(25)38-25)6-7-34-23(16)37-24-20(33-3)19(29)18(28)15(9-26)36-24/h4-8,12,15-21,23-24,26-29H,9-10H2,1-3H3/t12-,15-,16-,17+,18-,19+,20-,21+,23+,24+,25-/m1/s1
InChIKey DRDAENUBFJKSDP-VFWWIDFWSA-N
Mol Weight 540.5 g/mol
Molecular Formula C25H32O13
Exact Mass 540.184291 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 7CPC8UDMMzI
Name [(1as,1bs,2S,5ar,6S,6as)-1B,5A,6,6A-Tetrahydro-6-hydroxy-2-[(2-o-methyl-beta-D-glucopyranosyl)oxy]oxireno[4,5]cyclopenta[1,2-C]pyran-1A(2H)-yl]methyl 3,4-dimethoxybenzoate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 540.184291077 u
Formula C25H32O13
InChI InChI=1S/C25H32O13/c1-31-13-5-4-11(8-14(13)32-2)22(30)35-10-25-16-12(17(27)21(25)38-25)6-7-34-23(16)37-24-20(33-3)19(29)18(28)15(9-26)36-24/h4-8,12,15-21,23-24,26-29H,9-10H2,1-3H3/t12-,15-,16-,17+,18-,19+,20-,21+,23+,24+,25-/m1/s1
InChIKey DRDAENUBFJKSDP-VFWWIDFWSA-N
Molecular Weight 540.518 g/mol
SMILES C=1(C=C(C(OC[C@]23[C@@]4([C@]([C@@]([C@@]3(O2)[H])(O)[H])(C=CO[C@]4(O[C@@]2(O[C@@]([C@]([C@@]([C@]2(OC)[H])(O)[H])(O)[H])(CO)[H])[H])[H])[H])[H])=O)C=CC1OC)OC