Dataset

Compound_3[Compound_3_cosy.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_cosy.jdx]HTML
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• correlation-spectro...

Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p154.s1549.d6836
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D6836
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	correlation 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 : cosygpppqf Spectral Width : number of data points : points relaxation time measurement : seconds

Data-Source Molecule ID	Data-Source
164642	PubChem
15265149	PubChem: Thomson Pharma
SCHEMBL893616	SureChEMBL
FBA654632Q	FDA SRS
515-25-3	ACToR
60024609	NMRShiftDB
0XW	PDBe
HMDB0029412	Human Metabolome Database
85533	Rhea
MTBLC85533	Metabolights
C08269	KEGG Ligand
REGKUK	CCDC
85533	ChEBI
CB2384513	ChemicalBook
The data in this table is sourced from UniChem at EBI.