Dataset

94-26-8.hmqc

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.d10
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D10
Version
Author
Maintainer
Language	english
MetadataCreated	2024-04-22T15:46:33.148003
MetadataModified	2024-09-23T09:29:22.888434
MetadataPublished	2022-10-27 12:43:59

Field	Value
Measurement Technique	heteronuclear multiple quantum coherence
Measurement Variables	NMR solvent : D2O acquisition nucleus : ['1H', '13C'] 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 : 8 scans nuclear magnetic resonance pulse sequence : hmqcgpqf Spectral Width : [9.83991648062129, 200.025123157018] number of data points : [2048, 512] points relaxation time measurement : 2.5 seconds

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