Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Info

InChI	InChI=1S/C10H11NO2/c12-10(13)7-11-5-8-3-1-2-4-9(8)6-11/h1-4H,5-7H2,(H,12,13)
SMILES	OC(=O)CN1Cc2c(C1)cccc2
InChI Key	HZUNEPIRTFDGOT-UHFFFAOYSA-N
Molecular Formula	C10H11NO2
Exact Mass	177.200 g/mol

Data and Resources

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/HZUNEPIRTFDGOT-UHFFFAOYSA-N/CHMO0000595
License URL
Source	https://www.chemotion-repository.net/inchikey/HZUNEPIRTFDGOT-UHFFFAOYSA-N/CHMO0000595
Version
Author	Elena Foitzik
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2025-01-29T10:06:26.116104
MetadataModified	2025-01-29T16:00:10.105588
MetadataPublished	2024-10-11

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	Temperature : 300.0 K K Puls programme : zgpg30 Number of scans : 1024 Title : X25293-DMSO Date : 20241003 Start time : 5.16 h Instrument : spect Label : EF-1159 ID : 327521 Solvent : DMSO Temperature : 300.0 K K Puls programme : zgpg30 Number of scans : 1024 Title : X25293-CDCl3 Date : 20241002 Start time : 18.34 h Instrument : spect Label : EF-1159 ID : 327521 Solvent : chloroform-D1 (CDCl3) Temperature : 300.0 K K Puls programme : zgpg30 Number of scans : 4096 Title : X25293-DMSO Date : 20241008 Start time : 22.57 h Instrument : spect Label : EF-72 ID : 124518 Solvent : DMSO

Data-Source Molecule ID	Data-Source
CHEMBL2299137	ChEMBL
J1.557.095D	Nikkaji
ZINC000000559705	ZINC
DTXSID00359267	EPA CompTox Dashboard
1423998	eMolecules
6957224	PubChem
SCHEMBL13088961	SureChEMBL
MCULE-1613794324	Mcule
954465	PubChem
The data in this table is sourced from UniChem at EBI.