C24H20O9 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)02H6
FormulaC24H20O9
IUPAC InChI Key
AKZBEMDOKOHIFM-IBUUURQNSA-N
IUPAC InChI
InChI=1S/C24H20O9/c25-14-3-1-10(5-16(14)27)12-8-21(31)33-24-13-7-19(30)23(11-2-4-15(26)17(28)6-11)32-20(13)9-18(29)22(12)24/h1-6,9,12,19,23,25-30H,7-8H2/t12-,19+,23+/m0/s1
IUPAC Name
(4S,8R,9R)-4,8-bis(3,4-dihydroxyphenyl)-5,9-dihydroxy-4,8,9,10-tetrahydro-3H-pyrano[6,5-h]chromen-2-one
Common Name
Canonical SMILES (Daylight)
O=C1C[C@@H](c2ccc(c(c2)O)O)c2c(O1)c1C[C@@H](O)[C@H](Oc1cc2O)c1ccc(c(c1)O)O
Number of atoms53
Net Charge0
Forcefieldmultiple
Molecule ID569440
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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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Data

Current Processing StateCompleted
Total Processing Time0:03:08 (hh:mm:ss)

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