Dataset

Isoquercitrin 400 MHz in DMSOd6 NMR data.2d

NMR data of isoquercitrin in DMSOd6. The dataset contains 1D 1H 13C as well as 2D COSY, HSQC, HMBC, all acquired at 400 MHz (Jeol 400 MHz spectrometer with SuperCOOL Probe) (2019-10-07)

https://doi.org/10.7910/DVN/XVM6GM, Harvard Dataverse, V1

Chemical Info

InChI	InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1
SMILES	O=C1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(C2=CC(O)=C(O)C=C2)OC2=CC(O)=CC(O)=C12
InChI Key	OVSQVDMCBVZWGM-QSOFNFLRSA-N
Molecular Formula	C21H20O12
Exact Mass	464.400 g/mol

Data and Resources

Isoquercitrin 400 MHz in DMSOd6 NMR data.2dHTML
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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p33.s225.d1287
License URL	https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source	https://nmrxiv.org/D1287
Version
Author	Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language	english
MetadataCreated	2024-04-22T15:30:06.663981
MetadataModified	2024-09-23T09:27:44.164861
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 : 3448 Temperature : 298.15 K magnetic field strength : 9.389766 Tesla number of scans : 16 scans nuclear magnetic resonance pulse sequence : hsqcad_auto.jxp Spectral Width : [18.74521883806515, 170.1050644511075] number of data points : 1024 points relaxation time measurement : 1.5 seconds

Data-Source Molecule ID	Data-Source
SCHEMBL181306	SureChEMBL
68352	ChEBI
14858306	PubChem: Thomson Pharma
LSM-5818	LINCS
PD002964	ProbesDrugs
5280804	PubChem
259767	Brenda
14809282	PubChem: Thomson Pharma
6HN2PC637T	FDA SRS
5785	Brenda
66580	Brenda
4048	Brenda
4984	Brenda
15801	Brenda
66051	Brenda
56650	Brenda
DB12665	DrugBank
60676	Brenda
MTBLC68352	Metabolights
56778	Brenda
CB6419347	ChemicalBook
CB9419348	ChemicalBook
HMDB0037362	Human Metabolome Database
17635	Brenda
485752	eMolecules
CHEMBL250450	ChEMBL
12015418	PubChem: Drugs of the Future
C05623	KEGG Ligand
SAM001246767	NIH Clinical Collection
249131	Brenda
249134	Brenda
HW2	PDBe
LMPK12112086	LipidMaps
60005881	NMRShiftDB
HY-N1445	MedChemExpress
ISOQUERCETIN	clinicaltrials
ISOQUERCITRIN	clinicaltrials
J263.910F	Nikkaji
MCULE-2852848721	Mcule
153265	BindingDB
ZINC000004096845	ZINC
The data in this table is sourced from UniChem at EBI.