Dataset

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

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

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p42.s252.d1462
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D1462
Version
Author	Peter Spiteller
Maintainer
Language	english
MetadataCreated	2024-04-22T15:53:37.473508
MetadataModified	2024-09-23T09:30:07.535749
MetadataPublished	2023-12-24 21:57:47

Field	Value
Measurement Technique	heteronuclear multiple bond coherence
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['1H', '13C'] NMR spectrum by dimensionality : 2 NMR probe : 5 mm TBI 1H/13C-BB-D Z-GRD LTB Z5623/001 Temperature : 297.9 K magnetic field strength : 14.095010340939984 Tesla number of scans : 16 scans nuclear magnetic resonance pulse sequence : hmbcgpl2ndqf Spectral Width : [8.97790392555751, 219.95240706084] number of data points : 4 points relaxation time measurement : 2 seconds

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