Dataset

Quercetin, dihydrate annotated NMR 400 MHz DMSOd6 data.2d

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.d1007
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1007
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataCreated 2024-04-22T16:56:44.722417
MetadataModified 2024-09-23T09:36:32.745728
MetadataPublished 2023-12-21 14:26:13
Field Value
Measurement Technique 2d
Measurement Variables
NMR solvent : DMSO-D6

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

NMR spectrum by dimensionality : 2

NMR probe : 2774

Temperature : 298.15 K

magnetic field strength : 9.389766 Tesla

number of scans : 8 scans

nuclear magnetic resonance pulse sequence : hsqc_dec_en.jxp

Spectral Width : [13.761894815973884, 170.1050644511075]

number of data points : 4096 points

relaxation time measurement : 1.5 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
5346 Guide to Pharmacology
J2.907F Nikkaji
NAFZEC CCDC
MCULE-2433372790 Mcule
SCHEMBL19723 SureChEMBL
QUERCETIN clinicaltrials
HY-18085 MedChemExpress
43252 Brenda
DTXSID4021218 EPA CompTox Dashboard
QUERCETIN rxnorm
3514 DrugCentral
ZINC000003869685 ZINC
7460 BindingDB
229833 Brenda
229834 Brenda
QUERCETIN DailyMed
LMPK12110004 LipidMaps
57443 Brenda
37996 Brenda
137 Brenda
MTBLC16243 Metabolights
215295 Brenda
729752 eMolecules
110161 Brenda
CB3230765 ChemicalBook
60005079 NMRShiftDB
212703 Brenda
HMDB0005794 Human Metabolome Database
19386 Brenda
14893 Brenda
C00389 KEGG Ligand
CHEMBL50 ChEMBL
QUE PDBe
12014036 PubChem: Drugs of the Future
DB04216 DrugBank
16243 ChEBI
The data in this table is sourced from UniChem at EBI.