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.d1004
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1004
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataCreated 2024-04-22T16:54:09.030408
MetadataModified 2025-02-03T16:36:01.092273
MetadataPublished 2023-12-21 14:26:13
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
NMR solvent : DMSO-D6

acquisition nucleus : 13C

NMR spectrum by dimensionality : 1

NMR probe : 2774

Temperature : 298.15 K

magnetic field strength : 9.389766 Tesla

number of scans : 4096 scans

nuclear magnetic resonance pulse sequence : carbon.jxp

Spectral Width : 314.0070760448474

number of data points : 32768 points

relaxation time measurement : 2 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
19386 Brenda
HMDB0005794 Human Metabolome Database
212703 Brenda
CB3230765 ChemicalBook
ZINC000003869685 ZINC
14893 Brenda
57443 Brenda
MTBLC16243 Metabolights
137 Brenda
37996 Brenda
MCULE-2433372790 Mcule
SCHEMBL19723 SureChEMBL
16243 ChEBI
QUE PDBe
C00389 KEGG Ligand
DB04216 DrugBank
12014036 PubChem: Drugs of the Future
CHEMBL50 ChEMBL
3514 DrugCentral
7460 BindingDB
229833 Brenda
229834 Brenda
QUERCETIN rxnorm
QUERCETIN clinicaltrials
HY-18085 MedChemExpress
43252 Brenda
DTXSID4021218 EPA CompTox Dashboard
LMPK12110004 LipidMaps
5346 Guide to Pharmacology
J2.907F Nikkaji
NAFZEC CCDC
QUERCETIN DailyMed
729752 eMolecules
60005079 NMRShiftDB
110161 Brenda
215295 Brenda
The data in this table is sourced from UniChem at EBI.