Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Info

InChI	InChI=1S/C14H8O3/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7,15H
SMILES	Oc1cccc2c1C(=O)c1ccccc1C2=O
InChI Key	BTLXPCBPYBNQNR-UHFFFAOYSA-N
Exact Mass	224.212 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/BTLXPCBPYBNQNR-UHFFFAOYSA-N/CHMO0000593
License URL
Source	https://www.chemotion-repository.net/inchikey/BTLXPCBPYBNQNR-UHFFFAOYSA-N/CHMO0000593
Version
Author	Fabian Schönle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T03:49:27.525583
MetadataModified	2024-09-23T09:25:07.370650
MetadataPublished	2024-05-31

Field	Value
Measurement Technique	1H nuclear magnetic resonance spectroscopy
Measurement Variables	temperature : 300.0 K PULPROG : zg30 number of scans : 16 scans title : FAS-129-43-1 date : 20240524 starting time : 16.29 h instrument : spect label : FAS-123 id : 117348 Solvent : DMSO temperature : 300.0 K PULPROG : zg30 number of scans : 16 scans title : FAS-129-43-1 date : 20240525 starting time : 12.32 h instrument : spect label : FAS-123 id : 117348 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
C02980	KEGG Ligand
28877	ChEBI
CHEMBL501834	ChEMBL
2331226	eMolecules
LFU129OE9H	FDA SRS
HMDB0243898	Human Metabolome Database
MCULE-6359940891	Mcule
JUNBIF	CCDC
J53.422F	Nikkaji
10018366	NMRShiftDB
8512	PubChem
PD133665	ProbesDrugs
15936504	PubChem: Thomson Pharma
129-43-1	ACToR
SCHEMBL145303	SureChEMBL
102823	Brenda
42913	Brenda
97708	Brenda
CB6677576	ChemicalBook
50025501	BindingDB
DTXSID1020722	EPA CompTox Dashboard
HY-W000838	MedChemExpress
ZINC000003875850	ZINC
The data in this table is sourced from UniChem at EBI.