C15H24NO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)_JUJ
FormulaC15H24NO3
IUPAC InChI Key
ZYZFKSYIZQPLGO-CYBMUJFWSA-N
IUPAC InChI
InChI=1S/C15H24NO3/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3/h4-8,12-13,17H,1,9-11,16H2,2-3H3/t13-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C=CCOc1ccccc1OC[C@@H](C[NH2]C(C)C)O
Number of atoms43
Net Charge1
Forcefieldmultiple
Molecule ID2395
Visibility Public
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Format

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time15:18:21 (hh:mm:ss)

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