Ajmalicine | C21H25N2O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)05H9
FormulaC21H25N2O3
IUPAC InChI Key
KUYGEUDMTLUBFR-XJTZBENFSA-N
IUPAC InChI
InChI=1S/C21H25N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22-23H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1
IUPAC Name
Common NameAjmalicine
Canonical SMILES (Daylight)
COC(=O)C1=CO[C@H]([C@@H]2[C@@H]1C[C@@H]1[N@@H](C2)CCc2c1[nH]c1c2cccc1)C
Number of atoms51
Net Charge1
Forcefieldmultiple
Molecule ID763386
Tautomer Group IDNone
ChemSpider ID390541
ChEMBL ID 123325
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

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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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Data

Current Processing StateCompleted
Total Processing Time0:10:04 (hh:mm:ss)

Other conformers for this molecule (1-2 of 2)

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