Dataset

Ethyl cinnamate, 103-36-6.hmqc

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.d439
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D439
Version
Author	Mohr J, Porwal D, Chatterjee I, Oestreich M.
Maintainer
Language	english
MetadataCreated	2024-04-22T16:47:39.383055
MetadataModified	2024-09-23T09:35:47.777630
MetadataPublished	2022-11-09 09:57:24

Field	Value
Measurement Technique	heteronuclear multiple quantum coherence
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['1H', '13C'] NMR spectrum by dimensionality : 2 NMR probe : 5 mm PABBO BB/19F-1H/D Z-GRD Z119470/0029 Temperature : 300.1029 K magnetic field strength : 11.749169218428053 Tesla number of scans : 4 scans nuclear magnetic resonance pulse sequence : hmqcgpqf Spectral Width : [10.1027198666864, 229.741377113779] number of data points : 3 points relaxation time measurement : 1.5 seconds

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