Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Info

InChI	InChI=1S/C14H8O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,15-16H
SMILES	Oc1ccc(c2c1C(=O)c1ccccc1C2=O)O
InChI Key	GUEIZVNYDFNHJU-UHFFFAOYSA-N
Exact Mass	240.211 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/GUEIZVNYDFNHJU-UHFFFAOYSA-N/CHMO0000593
License URL
Source	https://www.chemotion-repository.net/inchikey/GUEIZVNYDFNHJU-UHFFFAOYSA-N/CHMO0000593
Version
Author	Fabian Schönle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T03:49:29.720075
MetadataModified	2024-09-23T09:25:07.985195
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-81-64-1 date : 20240522 starting time : 11.46 h instrument : spect label : FAS-127 id : 117352 Solvent : DMSO temperature : 300.0 K PULPROG : zg30 number of scans : 16 scans title : FAS-81-64-1 date : 20240522 starting time : 11.53 h instrument : spect label : FAS-127 id : 117352 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
502467	eMolecules
CHEMBL17594	ChEMBL
37487	ChEBI
15943	Brenda
CB7730041	ChemicalBook
28095	Brenda
11244	Brenda
50240382	BindingDB
HY-D0226	MedChemExpress
DTXSID8044464	EPA CompTox Dashboard
ZINC000003847495	ZINC
DHXANT	CCDC
MCULE-3130863142	Mcule
30100965	NMRShiftDB
J3.861J	Nikkaji
HMDB0257042	Human Metabolome Database
6688	PubChem
PD000118	ProbesDrugs
CB6968380	ChemicalBook
15121901	PubChem: Thomson Pharma
81-64-1	ACToR
SCHEMBL160038	SureChEMBL
103220-12-8	ACToR
8S496ZV3CS	FDA SRS
The data in this table is sourced from UniChem at EBI.