Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Info

InChI	InChI=1S/C9H10N2O3/c1-11(6-8(12)13)9(14)7-4-2-3-5-10-7/h2-5H,6H2,1H3,(H,12,13)
SMILES	OC(=O)CN(C(=O)c1ccccn1)C
InChI Key	BJAXEZMIXJTTEU-UHFFFAOYSA-N
Molecular Formula	C9H10N2O3
Exact Mass	194.187 g/mol

Data and Resources

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/BJAXEZMIXJTTEU-UHFFFAOYSA-N/CHMO0000595
License URL
Source	https://www.chemotion-repository.net/inchikey/BJAXEZMIXJTTEU-UHFFFAOYSA-N/CHMO0000595
Version
Author	Elena Foitzik
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2025-01-29T10:15:27.889487
MetadataModified	2025-01-29T16:08:34.407757
MetadataPublished	2024-10-16

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	Temperature : 300.0 K K Puls programme : zgpg30 Number of scans : 1024 Title : X25296-CDCl3 Date : 20241002 Start time : 22.19 h Instrument : spect Label : EF-1162 ID : 327582 Solvent : chloroform-D1 (CDCl3) Temperature : 300.0 K K Puls programme : zgpg30 Number of scans : 1024 Title : X25296-DMSO Date : 20241004 Start time : 5.13 h Instrument : spect Label : EF-1162 ID : 327582 Solvent : DMSO

Data-Source Molecule ID	Data-Source
16776132	PubChem
ZINC000022143800	ZINC
DTXSID00588313	EPA CompTox Dashboard
31411601	eMolecules
SCHEMBL1281847	SureChEMBL
MCULE-4151692929	Mcule
The data in this table is sourced from UniChem at EBI.