3-{3-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-4-hydroxyphenyl-7-hydroxy-4H-chromen-4-one | C25H26O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)KEGV
FormulaC25H26O4
IUPAC InChI Key
ZBHUUXLHDOUMKM-REZTVBANSA-N
IUPAC InChI
InChI=1S/C25H26O4/c1-16(2)5-4-6-17(3)7-8-19-13-18(9-12-23(19)27)22-15-29-24-14-20(26)10-11-21(24)25(22)28/h5,7,9-15,26-27H,4,6,8H2,1-3H3/b17-7+
IUPAC Name
Common Name3-{3-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-4-hydroxyphenyl-7-hydroxy-4H-chromen-4-one
Canonical SMILES (Daylight)
C/C(=C\Cc1cc(ccc1O)c1coc2c(c1=O)ccc(c2)O)/CCC=C(C)C
Number of atoms55
Net Charge0
Forcefieldmultiple
Molecule ID545188
ChemSpider ID22913562
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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Data

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

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