Dataset

Compound_3[Compound_3_hsqc.jdx]

Chemical Information

InChI	InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1
SMILES	C[N+]1(C)C[C@H](O)C[C@H]1C(=O)[O-]
InChI Key	MUNWAHDYFVYIKH-RITPCOANSA-N

Data and Resources

• Compound_3[Compound_3_hsqc.jdx]HTML
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• heteronuclear-singl...

Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p154.s1549.d6838
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D6838
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
CHEBI:85533	chebi
0XW	rcsb_pdb
893616	surechembl
164642	pubchem
FBA654632Q	fdasrs
REGKUK	CCDC
HMDB0029412	hmdb
Molport-006-111-582	molport
The data in this table is sourced from UniChem at EBI.