Dataset

Ethyl cinnamate, 103-36-6.dept

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.d438
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D438
Version
Author	Mohr J, Porwal D, Chatterjee I, Oestreich M.
Maintainer
Language	english
MetadataCreated	2024-04-22T15:30:03.983600
MetadataModified	2024-09-23T09:27:42.787445
MetadataPublished	2022-11-09 09:57:24

Field	Value
Measurement Technique	distortionless enhancement with polarization transfer
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['13C'] NMR spectrum by dimensionality : 1 NMR probe : 5 mm PABBO BB/19F-1H/D Z-GRD Z119470/0029 Temperature : 299.9852 K magnetic field strength : 11.74666647456691 Tesla number of scans : 256 scans nuclear magnetic resonance pulse sequence : deptsp135 Spectral Width : 200.738646363159 number of data points : 18 points relaxation time measurement : 2 seconds

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