Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Info

InChI	InChI=1S/C7H8O2.H2O/c1-5-2-6(8)4-7(9)3-5;/h2-4,8-9H,1H3;1H2
SMILES	Cc1cc(O)cc(c1)O.O
InChI Key	NBKPNAMTHBIMLA-UHFFFAOYSA-N
Exact Mass	142.153 g/mol

Data and Resources

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/NBKPNAMTHBIMLA-UHFFFAOYSA-N/CHMO0000595
License URL
Source	https://www.chemotion-repository.net/inchikey/NBKPNAMTHBIMLA-UHFFFAOYSA-N/CHMO0000595
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T03:04:25.522469
MetadataModified	2024-09-23T09:22:19.155913
MetadataPublished	2024-02-20

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	Temperature : 300.0 K K Puls programme : zgpg30 Number of scans : 512 Title : CCP-3658 Date : 20231031 Start time : 22.46 h Instrument : spect Label : CCP-3487 ID : 281625 Solvent : DMSO

Data-Source Molecule ID	Data-Source
SCHEMBL236740	SureChEMBL
711567	eMolecules
6153-39-5	ACToR
3083941	PubChem
CB9246232	ChemicalBook
DTXSID60210522	EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.