Dataset

Luteolin 400 MHz in DMSOd6 NMR data.2d

NMR data of luteolin 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 Royal Probe) (2019-10-06)

https://doi.org/10.7910/DVN/AQY4CX, Harvard Dataverse, V1

Chemical Info

InChI	InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
SMILES	O=C1C=C(C2=CC(O)=C(O)C=C2)OC2=CC(O)=CC(O)=C12
InChI Key	IQPNAANSBPBGFQ-UHFFFAOYSA-N
Molecular Formula	C15H10O6
Exact Mass	286.240 g/mol

Data and Resources

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

Field	Value
DOI	10.57992/nmrxiv.p33.s214.d1157
License URL	https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source	https://nmrxiv.org/D1157
Version
Author	Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language	english
MetadataCreated	2024-04-22T17:02:07.990250
MetadataModified	2024-09-23T09:37:06.185556
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 : 296.15 K magnetic field strength : 9.389766 Tesla number of scans : 16 scans nuclear magnetic resonance pulse sequence : ghmbcad.jxp Spectral Width : [18.74521883806515, 250.19477286470737] number of data points : 2048 points relaxation time measurement : 1.5 seconds

Data-Source Molecule ID	Data-Source
LU2	PDBe
CB72747669	ChemicalBook
CB7282616	ChemicalBook
HMDB0005800	Human Metabolome Database
56860	Brenda
48908	Brenda
24333	Brenda
165115	Brenda
436	Brenda
MTBLC15864	Metabolights
DTXSID4074988	EPA CompTox Dashboard
LMPK12110006	LipidMaps
ZINC000018185774	ZINC
7459	BindingDB
10540	Brenda
DB15584	DrugBank
LUTEOLIN	clinicaltrials
HY-N0162	MedChemExpress
CB71453798	ChemicalBook
5280445	PubChem
60015826	NMRShiftDB
PD010790	ProbesDrugs
KUX1ZNC9J2	FDA SRS
14897817	PubChem: Thomson Pharma
491-70-3	ACToR
Luteolin(Luteolol)	Selleck
LSM-5229	LINCS
J1.554G	Nikkaji
SCHEMBL20426	SureChEMBL
MCULE-6874646775	Mcule
OJEQUP	CCDC
5215	Guide to Pharmacology
524934	eMolecules
CHEMBL151	ChEMBL
C01514	KEGG Ligand
15864	ChEBI
12015086	PubChem: Drugs of the Future
The data in this table is sourced from UniChem at EBI.