5-(acetylamino)-2,6-anhydro-3,5-dideoxy-4-O-ethyl-D-glycero-D-galacto-non-2-enonicacid | C13H20NO8 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typesugar
Residue Name (RNME)OMD5
FormulaC13H20NO8
IUPAC InChI Key
JVNNROMVCVMFNI-NSQYCNMKSA-N
IUPAC InChI
InChI=1S/C13H21NO8/c1-3-21-8-4-9(13(19)20)22-12(10(8)14-6(2)16)11(18)7(17)5-15/h4,7-8,10-12,15,17-18H,3,5H2,1-2H3,(H,14,16)(H,19,20)/t7-,8+,10-,11-,12-/m1/s1
IUPAC Name
Common Name5-(acetylamino)-2,6-anhydro-3,5-dideoxy-4-O-ethyl-D-glycero-D-galacto-non-2-enonicacid
Canonical SMILES (Daylight)
CCO[C@H]1C=C(O[C@H]([C@@H]1NC(=O)C)[C@@H]([C@@H](CO)O)O)C(=O)[O-]
Number of atoms42
Net Charge-1
Forcefieldmultiple
Molecule ID302644
ChemSpider ID20557799
Visibility Public
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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time11:56:11 (hh:mm:ss)

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