Dataset

94-26-8.hmqc

94-26-8

Chemical Info

molecular Image
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

Metadata Information

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.