C18H21O10 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)J70B
FormulaC18H21O10
IUPAC InChI Key
WKRKXTOYTASIOP-YDLLYNOUSA-N
IUPAC InChI
InChI=1S/C18H22O10/c1-26-12-5-9(6-13(27-2)15(12)22)3-4-14(21)28-16-10(19)7-18(25,17(23)24)8-11(16)20/h3-6,10-11,16,19-20,22,25H,7-8H2,1-2H3,(H,23,24)/b4-3-/t10-,11-,16-,18+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cc(/C=C\C(=O)O[C@@H]2[C@H](O)C[C@@](C[C@H]2O)(O)C(=[O-])O)cc(c1O)OC
Number of atoms49
Net Charge-1
Forcefieldmultiple
Molecule ID763340
Tautomer Group IDNone
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time7:00:29 (hh:mm:ss)

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