Dataset

Compound_2[Compound_2_hsqc.jdx]

Chemical Information

molecular Image
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

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p154.s1546.d6823
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D6823
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 heteronuclear single quantum coherence
Measurement Variables
NMR solvent : D2O

acquisition nucleus : ['1H', '13C']

NMR spectrum by dimensionality : 2

NMR probe :

Temperature : K

magnetic field strength : Tesla

number of scans : scans

nuclear magnetic resonance pulse sequence : hsqcedetgpsisp2.3

Spectral Width :

number of data points : points

relaxation time measurement : seconds

Data-Source Molecule ID Data-Source
DB04284 drugbank
CHEBI:35280 chebi
CHEMBL1456892 chembl
232688 surechembl
115244 pubchem
S1L688345C fdasrs
PD059331 probes_and_drugs
FUPTOB CCDC
138054 brenda
143485 brenda
212562 brenda
HMDB0004827 hmdb
Molport-003-873-296 molport
The data in this table is sourced from UniChem at EBI.