Dataset

Ethyl cinnamate, 103-36-6.cosy

Chemical Info

InChI	InChI=1S/C11H12O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8+
SMILES	CCOC(=O)/C=C/C1=CC=CC=C1
InChI Key	KBEBGUQPQBELIU-CMDGGOBGSA-N
Molecular Formula	C11H12O2
Exact Mass	176.210 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.p12.s75.d440
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D440
Version
Author	Mohr J, Porwal D, Chatterjee I, Oestreich M.
Maintainer
Language	english
MetadataCreated	2024-04-22T16:47:47.198165
MetadataModified	2025-02-03T16:19:32.385286
MetadataPublished	2022-11-09 09:57:24

Field	Value
Measurement Technique	correlation spectroscopy
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : 1H , 1H NMR spectrum by dimensionality : 2 NMR probe : 5 mm PABBO BB/19F-1H/D Z-GRD Z119470/0029 Temperature : 300.0072 K irradiation frequency : 500.25 MHz , 500.25 MHz magnetic field strength : 11.749169218428053 Tesla number of scans : 4 scans nuclear magnetic resonance pulse sequence : cosygpqf Spectral Width : 12.9804448429811 , 12.9804448429811 number of data points : 3 points relaxation time measurement : 1.5 seconds

Data-Source Molecule ID	Data-Source
C06359	KEGG Ligand
CHEMBL318196	ChEMBL
HY-Y0121	MedChemExpress
CB04796895	ChemicalBook
BIDMOQ	CCDC
J2.849E	Nikkaji
J45.977A	Nikkaji
4895	ChEBI
637758	PubChem
PD158441	ProbesDrugs
C023P3M5JJ	FDA SRS
15219600	PubChem: Thomson Pharma
4192-77-2	ACToR
103-36-6	ACToR
SCHEMBL112445	SureChEMBL
10009219	NMRShiftDB
10025085	NMRShiftDB
478796	eMolecules
107401	Brenda
140064	Brenda
CB9226049	ChemicalBook
ZINC000012358720	ZINC
The data in this table is sourced from UniChem at EBI.