4-O-alpha-D-Glucopyranosyl-beta-D-fructopyranose | C12H22O11 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typesugar
Residue Name (RNME)_IDV
FormulaC12H22O11
IUPAC InChI Key
NBGXQZRRLOGAJF-HFZVAGMNSA-N
IUPAC InChI
InChI=1S/C12H22O11/c13-1-5-6(16)7(17)8(18)11(22-5)23-9-4(15)2-21-12(20,3-14)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6-,7+,8-,9-,10+,11-,12-/m1/s1
IUPAC Name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-2,3,5-trihydroxy-2-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol
Common Name4-O-alpha-D-Glucopyranosyl-beta-D-fructopyranose
Canonical SMILES (Daylight)
OC[C@H]1O[C@H](O[C@@H]2[C@H](O)CO[C@]([C@H]2O)(O)CO)[C@@H]([C@H]([C@@H]1O)O)O
Number of atoms45
Net Charge0
Forcefieldmultiple
Molecule ID499
ChemSpider ID9338763
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:48:39 (hh:mm:ss)

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