Dataset

94-26-8.cosy

94-26-8

InChI	InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3
SMILES	CCCCOC(=O)C1=CC=C(O)C=C1
InChI Key	QFOHBWFCKVYLES-UHFFFAOYSA-N
Molecular Formula	C11H14O3
Exact Mass	194.230 g/mol

Data and Resources

Field	Value
DOI	10.57992/nmrxiv.p1.s2.d8
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D8
Version
Author
Maintainer
Language	english
MetadataCreated	2024-04-22T16:25:28.613552
MetadataModified	2024-09-23T09:33:44.157031
MetadataPublished	2022-10-27 12:43:59

Field	Value
Measurement Technique	correlation spectroscopy
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['1H', '1H'] NMR spectrum by dimensionality : 2 NMR probe : 5 mm BBI 1H-BB-D Z-GRD LTB Z5542/0003 Temperature : 298 K magnetic field strength : 11.746350827011339 Tesla number of scans : 4 scans nuclear magnetic resonance pulse sequence : cosygpqf Spectral Width : [9.83991648062129, 9.83991648062128] number of data points : [2048, 512] points relaxation time measurement : 2 seconds

Data-Source Molecule ID	Data-Source
CHEMBL459008	ChEMBL
BUTYLPARABEN	rxnorm
J2.842H	Nikkaji
23448	BindingDB
UDOMIL	CCDC
27K	PDBe
ZINC000001586769	ZINC
DTXSID3020209	EPA CompTox Dashboard
88542	ChEBI
HY-B1431	MedChemExpress
MCULE-3352613586	Mcule
20097173	NMRShiftDB
7184	PubChem
519686	eMolecules
198506	Brenda
9994	Brenda
CB5466788	ChemicalBook
DB14084	DrugBank
54720	Brenda
HMDB0032575	Human Metabolome Database
14772986	PubChem: Thomson Pharma
3QPI1U3FV8	FDA SRS
8068-49-3	ACToR
94-26-8	ACToR
SCHEMBL3647	SureChEMBL
LSM-2161	LINCS
PD000233	ProbesDrugs
The data in this table is sourced from UniChem at EBI.