C26H24O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)U9L0
FormulaC26H24O3
IUPAC InChI Key
VFKNIMGHUFFCAD-RWIMFTENSA-N
IUPAC InChI
InChI=1S/C26H24O3/c27-24-6-5-19(11-23(24)26-12-15-7-21(13-26)22(8-15)14-26)17-1-2-18-10-20(25(28)29)4-3-16(18)9-17/h1-6,9-11,15,21-22,27H,7-8,12-14H2,(H,28,29)/t15-,21-,22+,26-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)c1ccc2c(c1)ccc(c2)c1ccc(c(c1)[C@]12C[C@H]3C[C@@H](C2)[C@@H](C1)C3)O
Number of atoms53
Net Charge0
Forcefieldmultiple
Molecule ID701530
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 Time0:02:02 (hh:mm:ss)

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