Dataset

Quercetin, dihydrate annotated NMR 400 MHz DMSOd6 data.hsqc

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.d1008
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1008
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataCreated 2024-04-22T15:40:34.655195
MetadataModified 2024-09-23T09:28:46.891163
MetadataPublished 2023-12-21 14:26:13
Field Value
Measurement Technique heteronuclear single quantum coherence
Measurement Variables
NMR solvent : DMSO-D6

acquisition nucleus : ['13C', '1H']

NMR spectrum by dimensionality : 2

NMR probe :

Temperature : K

magnetic field strength : Tesla

number of scans : scans

nuclear magnetic resonance pulse sequence : hsqc_dec_en.jxp

Spectral Width :

number of data points : points

relaxation time measurement : seconds

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