Dataset

Quercetin, dihydrate annotated NMR 400 MHz DMSOd6 data[1H.jdx]

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 Information

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

Quercetin, dihydrate annotated NMR 400 MHz...HTML

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Related Molecule ⌄

2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one

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
MetadataPublished	2023-12-21T14:26:13.000000Z
Related Molecule	2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one

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
DB04216	drugbank
CHEBI:16243	chebi
LMPK12110004	lipidmaps
QUE	rcsb_pdb
CHEMBL50	chembl
19723	surechembl
29351036	surechembl
29353785	surechembl
29723041	surechembl
5280343	pubchem
9IKM0I5T1E	fdasrs
5346	gtopdb
PD001643	probes_and_drugs
NAFZEC	CCDC
110161	brenda
137	brenda
14893	brenda
19386	brenda
212703	brenda
215295	brenda
229833	brenda
229834	brenda
37996	brenda
43252	brenda
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HMDB0005794	hmdb
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Molport-001-740-557	molport
3514	drugcentral
The data in this table is sourced from UniChem at EBI.