Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Information

InChI	InChI=1S/C15H12O2/c1-11-7-9-13(10-8-11)15(17)14(16)12-5-3-2-4-6-12/h2-10H,1H3
SMILES	Cc1ccc(cc1)C(=O)C(=O)c1ccccc1
InChI Key	QKFICTUTRIMBEX-UHFFFAOYSA-N
Exact Mass	224.255 g/mol

Data and Resources

• 13C nuclear magnetic resonance spectroscopy (13C NMR)HTML
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• 13c-nuclear-magneti...

Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/QKFICTUTRIMBEX-UHFFFAOYSA-N/CHMO0000595
License URL
Source	https://www.chemotion-repository.net/inchikey/QKFICTUTRIMBEX-UHFFFAOYSA-N/CHMO0000595
Version
Author	Stefan Bräse
Maintainer	Chemotion Repository
Language	english
MetadataPublished	2026-02-03
Related Molecule

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	Title : Jan24-2025 Date : 20250126 Start time : 12.41 h Label : AVC-651 ID : 341486 Solvent : DMSO Temperature : 298.0 K K Puls programme : zgpg30 Number of scans : 1024 Instrument : Avance NEO

Data-Source Molecule ID	Data-Source
CHEMBL371858	chembl
2157002	surechembl
75511	pubchem
J463KL3E8Q	fdasrs
PD179625	probes_and_drugs
168061	brenda
79691	brenda
41040	bindingdb
41100	bindingdb
41160	bindingdb
41220	bindingdb
41280	bindingdb
51008000	bindingdb
Molport-003-848-739	molport
The data in this table is sourced from UniChem at EBI.