Dataset

Kaempferol annotated NMR 400 MHz DMSOd6 data.hmbc

NMR data for Contains: 1D: 1H, 13C 2D: COSY, HSQC, HMBC Spin parameters for 1H and chemical shifts of carbon Attributed 1H, 13C spectra

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

Data and Resources

Field	Value
DOI	10.57992/nmrxiv.p33.s216.d1182
License URL	https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source	https://nmrxiv.org/D1182
Version
Author	Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language	english
MetadataCreated	2024-04-22T17:03:20.126897
MetadataModified	2024-09-23T09:37:11.298053
MetadataPublished	2023-12-21 14:26:13

Field	Value
Measurement Technique	heteronuclear multiple bond coherence
Measurement Variables	NMR solvent : DMSO-D6 acquisition nucleus : ['1H', '13C'] NMR spectrum by dimensionality : 2 NMR probe : Temperature : K magnetic field strength : Tesla number of scans : scans nuclear magnetic resonance pulse sequence : hmbc_pfg.jxp Spectral Width : number of data points : points relaxation time measurement : seconds

Data-Source Molecule ID	Data-Source
408	Brenda
HMDB0005801	Human Metabolome Database
CB5223176	ChemicalBook
731P2LE49E	FDA SRS
MCULE-8965218413	Mcule
MTBLC28499	Metabolights
62438	Brenda
35794	Brenda
7628	Brenda
LSM-5304	LINCS
520-18-3	ACToR
14751111	PubChem: Thomson Pharma
5280863	PubChem
Kaempferol	Selleck
PD000231	ProbesDrugs
524531	eMolecules
SCHEMBL18817	SureChEMBL
J1.575J	Nikkaji
ZINC000003869768	ZINC
LMPK12110003	LipidMaps
43511	Brenda
DTXSID7020768	EPA CompTox Dashboard
243651	Brenda
HY-14590	MedChemExpress
60005037	NMRShiftDB
11052	Guide to Pharmacology
7462	BindingDB
EJEPOA	CCDC
DB01852	DrugBank
56310599	PubChem: Drugs of the Future
CHEMBL150	ChEMBL
KMP	PDBe
28499	ChEBI
C05903	KEGG Ligand
The data in this table is sourced from UniChem at EBI.