Dataset

13C nuclear magnetic resonance spectroscopy (13C 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/CHMO0000595
License URL
Source	https://www.chemotion-repository.net/inchikey/GUEIZVNYDFNHJU-UHFFFAOYSA-N/CHMO0000595
Version
Author	Fabian Schönle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T03:49:34.095618
MetadataModified	2024-09-23T09:25:09.934217
MetadataPublished	2024-05-31

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	Temperature : 300.0 K K Puls programme : zgpg30 Number of scans : 1024 Title : FAS-81-64-1 Date : 20240523 Start time : 14.12 h Instrument : spect Label : FAS-127 ID : 117352 Solvent : DMSO Temperature : 300.0 K K Puls programme : zgpg30 Number of scans : 1024 Title : FAS-81-64-1 Date : 20240523 Start time : 15.15 h Instrument : spect Label : FAS-127 ID : 117352 Solvent : chloroform-D1 (CDCl3)

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