Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Info

InChI	InChI=1S/C52H36N6O4/c1-3-61-51(59)37-17-13-35(14-18-37)49-43-25-21-39(55-43)47(33-9-5-31(29-53)6-10-33)41-23-27-45(57-41)50(36-15-19-38(20-16-36)52(60)62-4-2)46-28-24-42(58-46)48(40-22-26-44(49)56-40)34-11-7-32(30-54)8-12-34/h5-28,55,58H,3-4H2,1-2H3/b47-39-,47-41-,48-40-,48-42-,49-43-,49-44-,50-45-,50-46-
SMILES	CCOC(=O)c1ccc(cc1)/C/1=C/2\C=CC(=N2)/C(=c\2/cc/c(=C(/C3=N/C(=C(\c4[nH]c1cc4)/c1ccc(cc1)C#N)/C=C3)\c1ccc(cc1)C(=O)OCC)/[nH]2)/c1ccc(cc1)C#N
InChI Key	UYKMRQXETKCUPT-CGBDAEPUSA-N
Molecular Formula	C52H36N6O4
Exact Mass	808.880 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/UYKMRQXETKCUPT-CGBDAEPUSA-N/CHMO0000593
License URL
Source	https://www.chemotion-repository.net/inchikey/UYKMRQXETKCUPT-CGBDAEPUSA-N/CHMO0000593
Version
Author	Stefan Marschner
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-07T03:49:31.074007
MetadataModified	2024-09-07T18:50:33.984147
MetadataPublished	2020-08-31
Related Molecule

Field	Value
Measurement Technique	1H nuclear magnetic resonance spectroscopy
Measurement Variables

Data-Source Molecule ID	Data-Source
No additional information available for this Dataset.