Dataset

Quercetin, dihydrate annotated NMR 400 MHz DMSOd6 data.1d

NMR data for Quercetin Contains: 1D: 1H, 13C 2D: COSY, HSQC, HMBC Spin parameters for 1H and chemical shifts of carbon Attributed 1H, 13C spectra

https://doi.org/10.7910/DVN/ELUTIL, Harvard Dataverse, V1

Chemical Info

molecular Image
InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
SMILES O=C1C(O)=C(C2=CC=C(O)C(O)=C2)OC2=C1C(O)=CC(O)=C2
InChI Key REFJWTPEDVJJIY-UHFFFAOYSA-N
Molecular Formula C15H10O7
Exact Mass 302.230 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s203.d1006
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1006
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataCreated 2024-04-22T16:56:41.938953
MetadataModified 2024-09-23T09:36:30.747791
MetadataPublished 2023-12-21 14:26:13
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
NMR solvent : DMSO-D6

acquisition nucleus : ['1H']

NMR spectrum by dimensionality : 1

NMR probe :

Temperature : K

magnetic field strength : Tesla

number of scans : scans

nuclear magnetic resonance pulse sequence : single_pulse_dec

Spectral Width :

number of data points : 838862 points

relaxation time measurement : seconds

Data-Source Molecule ID Data-Source
14898468 PubChem: Thomson Pharma
5280343 PubChem
PD001643 ProbesDrugs
quercetin Atlas
LSM-4199 LINCS
117-39-5 ACToR
Quercetin(Sophoretin) Selleck
9IKM0I5T1E FDA SRS
137 Brenda
37996 Brenda
57443 Brenda
19386 Brenda
14893 Brenda
HMDB0005794 Human Metabolome Database
MTBLC16243 Metabolights
CB3230765 ChemicalBook
215295 Brenda
729752 eMolecules
110161 Brenda
60005079 NMRShiftDB
212703 Brenda
MCULE-2433372790 Mcule
SCHEMBL19723 SureChEMBL
CHEMBL50 ChEMBL
12014036 PubChem: Drugs of the Future
DB04216 DrugBank
16243 ChEBI
QUE PDBe
C00389 KEGG Ligand
NAFZEC CCDC
J2.907F Nikkaji
5346 Guide to Pharmacology
DTXSID4021218 EPA CompTox Dashboard
43252 Brenda
HY-18085 MedChemExpress
QUERCETIN clinicaltrials
QUERCETIN rxnorm
229834 Brenda
229833 Brenda
QUERCETIN DailyMed
ZINC000003869685 ZINC
LMPK12110004 LipidMaps
3514 DrugCentral
7460 BindingDB
The data in this table is sourced from UniChem at EBI.