C48H16N4O8 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)RM2E
FormulaC48H16N4O8
IUPAC InChI Key
KEPNCXWOQDZKTI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C48H16N4O8/c53-41-15-5-1-3-13-29(15)23(43(55)49-41)7-17-19-9-25-34-28(48(60)52-45(25)57)12-22-32-14-4-2-6-16-30(14)24(44(56)50-42(16)54)8-18(32)20-10-26-33-27(47(59)51-46(26)58)11-21(31(13)17)37-35(19)40(34)38(22)36(20)39(33)37/h1-12H,(H,49,53,55)(H,50,54,56)(H,51,58,59)(H,52,57,60)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[O-]=c1[nH]c(=[O-])c2c3c1cc1c4c3c3c(c2)c2c(c5c3c3c4c(c4c1cc1c(=[O-])[nH]c(=[O-])c6c1c4ccc6)cc1c3c(c5)c(=[O-])[nH]c1=[O-])cc1c3c2cccc3c(=[O-])[nH]c1=[O-]
Number of atoms76
Net Charge0
Forcefieldmultiple
Molecule ID1825932
Visibility Public
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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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Total Processing Time0:06:14 (hh:mm:ss)

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