Dataset

sinensetin.aptjmod

Chemical Info

InChI	InChI=1S/C20H20O7/c1-22-13-7-6-11(8-15(13)23-2)14-9-12(21)18-16(27-14)10-17(24-3)19(25-4)20(18)26-5/h6-10H,1-5H3
SMILES	COC1=C(OC)C=C(C2=CC(=O)C3=C(C=C(OC)C(OC)=C3OC)O2)C=C1
InChI Key	LKMNXYDUQXAUCZ-UHFFFAOYSA-N
Molecular Formula	C20H20O7
Exact Mass	372.400 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p29.s182.d778
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D778
Version
Author	Katrin Steinke, Elena Jose, Dieter Sicker, Hans-Ullrich Siehl, Klaus-Peter Zeller, Prof. Dr. Stefan Berger
Maintainer
Language	english
MetadataCreated	2024-04-22T15:51:29.004202
MetadataModified	2024-09-23T09:29:50.933460
MetadataPublished	2023-12-21 14:12:48

Field	Value
Measurement Technique	a
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['13C'] NMR spectrum by dimensionality : 1 NMR probe : 5 mm TBI 1H/13C-BB-D Z-GRD LTB Z5623/001 Temperature : 298 K magnetic field strength : 14.092002289585412 Tesla number of scans : 16384 scans nuclear magnetic resonance pulse sequence : aptsp.ber Spectral Width : 200.791974287111 number of data points : 2 points relaxation time measurement : 1 seconds

Data-Source Molecule ID	Data-Source
CHEMBL226507	ChEMBL
C10186	KEGG Ligand
1936007	eMolecules
2306-27-6	ACToR
145659	PubChem
SCHEMBL621101	SureChEMBL
PD000900	ProbesDrugs
LSM-3903	LINCS
14779639	PubChem: Thomson Pharma
240LNZ51AT	FDA SRS
CB8237507	ChemicalBook
HMDB0036633	Human Metabolome Database
MTBLC9159	Metabolights
HY-N0297	MedChemExpress
9159	ChEBI
ZINC000001531698	ZINC
DTXSID60177626	EPA CompTox Dashboard
LMPK12111250	LipidMaps
20237348	NMRShiftDB
50338975	BindingDB
J94.519F	Nikkaji
MolPort-001-741-112	MolPort
The data in this table is sourced from UniChem at EBI.