Dataset

(1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one.cosy

Chemical Info

InChI	InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-13,22,24-25H,1-2H3/b7-3+,8-4+,16-13-
SMILES	COC1=C(O)C=CC(/C=C/C(=O)/C=C(O)/C=C/C2=CC=C(O)C(OC)=C2)=C1
InChI Key	ZIUSSTSXXLLKKK-KOBPDPAPSA-N
Molecular Formula	C21H20O6
Exact Mass	368.400 g/mol

Data and Resources

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p42.s252.d1457
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D1457
Version
Author	Peter Spiteller
Maintainer
Language	english
MetadataCreated	2024-04-22T15:53:12.592580
MetadataModified	2024-09-23T09:30:02.196236
MetadataPublished	2023-12-24 21:57:47

Field	Value
Measurement Technique	correlation spectroscopy
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['1H', '1H'] NMR spectrum by dimensionality : 2 NMR probe : 5 mm TBI 1H/13C-BB-D Z-GRD LTB Z5623/001 Temperature : 298 K magnetic field strength : 14.095010340939984 Tesla number of scans : 8 scans nuclear magnetic resonance pulse sequence : cosygpmfph Spectral Width : [8.97790392555751, 8.99972437798257] number of data points : 6 points relaxation time measurement : 2 seconds

Data-Source Molecule ID	Data-Source
C10443	KEGG Ligand
CHEMBL116438	ChEMBL
5757222	eMolecules
5281767	PubChem
PD000922	ProbesDrugs
14901787	PubChem: Thomson Pharma
Curcumin	Selleck
curcumin	Atlas
10027206	NMRShiftDB
SCHEMBL242412	SureChEMBL
BINMEQ	CCDC
J845.469H	Nikkaji
J755.635G	Nikkaji
67707	Brenda
ZINC000100067274	ZINC
CURCUMIN	rxnorm
191758	BindingDB
J3.265.608K	Nikkaji
E 100	clinicaltrials
E-100	clinicaltrials
CURCUMIN	clinicaltrials
CURCUMIN	DailyMed
The data in this table is sourced from UniChem at EBI.