Dataset

Ethylbenzene.hsqc

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.d82
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D82
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	2024-04-22T16:46:28.660530
MetadataModified	2024-09-23T09:35:39.041166
MetadataPublished	2022-10-27 13:27:33

Field	Value
Measurement Technique	heteronuclear single quantum coherence
Measurement Variables	NMR solvent : DMSO acquisition nucleus : ['1H', '13C'] NMR spectrum by dimensionality : 2 NMR probe : 5 mm CPPBBO BB-1H/19F/D Z-GRD Z130030/0001 Temperature : 298.0009 K magnetic field strength : 9.396516983325728 Tesla number of scans : 2 scans nuclear magnetic resonance pulse sequence : hsqcedetgpsisp2.3 Spectral Width : [16.0223611851687, 238.933718949342] number of data points : [1024, 128] points relaxation time measurement : 1 seconds

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