C17H19NO5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QWW7
FormulaC17H19NO5
IUPAC InChI Key
ICXADQHBWHLSCI-PBHICJAKSA-N
IUPAC InChI
InChI=1S/C17H19NO5/c1-10(19)22-9-17(2,20)14-8-12-15(21-3)11-6-4-5-7-13(11)18-16(12)23-14/h4-7,14,20H,8-9H2,1-3H3/t14-,17+/m1/s1
IUPAC Name
[(2S)-2-hydroxy-2-[(2R)-4-methoxy-2,3-dihydrofuro[5,4-b]quinolin-2-yl]propyl] acetate
Common Name
Canonical SMILES (Daylight)
COC1=C2C[C@@H](OC2=[N]=[C]2=CC=CC=C12)[C@](COC(=O)C)(O)C
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1575444
ChEMBL ID 1374297
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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
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Current Processing StateCompleted
Total Processing Time2:16:00 (hh:mm:ss)

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