Dataset

Compound_2[Compound_2_roesy.jdx]

InChI	InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1
SMILES	C[N+]1(C)CCC[C@H]1C(=O)[O-]
InChI Key	CMUNUTVVOOHQPW-LURJTMIESA-N

Data and Resources

Field	Value
DOI	10.57992/nmrxiv.p154.s1546.d6824
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D6824
Version
Author	Lisa Vuadens, Robin Huber, Laurence Marcourt, Luis-Manuel Quiros-Guerrero, Olivier Auguste Kirchhoffer, Arnaud Gaudry, Renata Campos Nogueira, Elhadji Assane Diop, Sidi Mohamed Seck, Jean-Luc Wolfender and Emerson Ferreira Queiroz
Maintainer
Language	english
MetadataPublished	2025-10-14T16:12:30.000000Z
Related Molecule

Field	Value
Measurement Technique	rotating frame Overhauser effect spectroscopy
Measurement Variables	NMR solvent : D2O acquisition nucleus : ['1H', '1H'] NMR spectrum by dimensionality : 2 NMR probe : Temperature : K magnetic field strength : Tesla number of scans : scans nuclear magnetic resonance pulse sequence : roesyphpr.2 Spectral Width : number of data points : points relaxation time measurement : seconds

Data-Source Molecule ID	Data-Source
CHEMBL1456892	ChEMBL
C10172	KEGG Ligand
35280	ChEBI
FUPTOB	CCDC
HY-N0298	MedChemExpress
143485	Brenda
35280	Rhea
MTBLC35280	Metabolights
DB04284	DrugBank
138054	Brenda
212562	Brenda
HMDB0004827	Human Metabolome Database
60023489	NMRShiftDB
PD059331	ProbesDrugs
S1L688345C	FDA SRS
115244	PubChem
SCHEMBL232688	SureChEMBL
24744827	PubChem: Thomson Pharma
471-87-4	ACToR
1936021	eMolecules
The data in this table is sourced from UniChem at EBI.