Dataset

Ethylbenzene.cosy

Ethylbenzene

InChI	InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3
SMILES	CCC1=CC=CC=C1
InChI Key	YNQLUTRBYVCPMQ-UHFFFAOYSA-N
Molecular Formula	C8H10
Exact Mass	106.160 g/mol

Data and Resources

Field	Value
DOI	10.57992/nmrxiv.p4.s37.d80
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D80
Version
Author	Luc Patiny, Hamed Musallam, Michaël Zasso, Alejandro Bolaños, Daniel Kostro, Michael Wenk, Sébastien Ahkrin, Damien Jeannerat, Eva Ziegler, Johannes Liermann, Nils Schloerer, Julien Wist
Maintainer
Language	english
MetadataCreated	2024-04-22T16:46:20.579726
MetadataModified	2025-02-03T16:18:14.494781
MetadataPublished	2022-10-27 13:27:33

Field	Value
Measurement Technique	correlation spectroscopy
Measurement Variables	NMR solvent : DMSO acquisition nucleus : 1H , 1H NMR spectrum by dimensionality : 2 NMR probe : 5 mm CPPBBO BB-1H/19F/D Z-GRD Z130030/0001 Temperature : 298.0012 K irradiation frequency : 400.08 MHz , 400.08 MHz magnetic field strength : 9.396516983325728 Tesla number of scans : 2 scans nuclear magnetic resonance pulse sequence : cosygpppqf Spectral Width : 8.61892461821387 , 8.61892461821386 number of data points : [2048, 128] points relaxation time measurement : 1.894733 seconds

Data-Source Molecule ID	Data-Source
CHEMBL371561	ChEMBL
C07111	KEGG Ligand
16101	ChEBI
ZINC000000968270	ZINC
DTXSID3020596	EPA CompTox Dashboard
J2.272.471A	Nikkaji
J3.192.069H	Nikkaji
ETHYLBENZENE	rxnorm
MEYFIH	CCDC
50167951	BindingDB
J3.589K	Nikkaji
SCHEMBL20979813	SureChEMBL
7500	PubChem
14915965	PubChem: Thomson Pharma
L5I45M5G0O	FDA SRS
100-41-4	ACToR
68908-88-3	ACToR
25837-05-2	ACToR
475202	eMolecules
SCHEMBL29	SureChEMBL
10007824	NMRShiftDB
MCULE-6974188032	Mcule
PYJ	PDBe
3263	Brenda
136290	Brenda
16101	Rhea
HMDB0059905	Human Metabolome Database
CB4672779	ChemicalBook
The data in this table is sourced from UniChem at EBI.