C34H32N4O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3RU5
FormulaC34H32N4O4
IUPAC InChI Key
ZZDQDWUZYJIYIF-XMZHMUTRSA-N
IUPAC InChI
InChI=1S/C34H32N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b26-13-,27-14-,30-15-,31-16-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C=CC1=C(C)/[C]2/[N]=C1/C=[C]/1\[N]/[C](=C\C3=[N]/[C](=C\[C]4=[N]=[C](=C(C=C)C=4C)\C=2)/C(=C3CCC(=O)O)C)/C(=C1C)CCC(=O)O
Number of atoms74
Net Charge-4
Forcefieldmultiple
Molecule ID21350
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 Time5:57:13 (hh:mm:ss)

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