Dataset

correlation spectroscopy (COSY)

dataset for correlation spectroscopy (COSY)\n\n

InChI	InChI=1S/C6H9N3O2/c1-2-11-6(10)4-3-8-9-5(4)7/h3H,2H2,1H3,(H3,7,8,9)
SMILES	CCOC(=O)c1c[nH]nc1N
InChI Key	YPXGHKWOJXQLQU-UHFFFAOYSA-N
Exact Mass	155.155 g/mol

Data and Resources

Field	Value
DOI	10.14272/YPXGHKWOJXQLQU-UHFFFAOYSA-N/CHMO0000599
License URL
Source	https://www.chemotion-repository.net/inchikey/YPXGHKWOJXQLQU-UHFFFAOYSA-N/CHMO0000599
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T02:12:59.000279
MetadataModified	2024-09-23T09:20:36.971150
MetadataPublished	2023-12-20

Field	Value
Measurement Technique	correlation spectroscopy
Measurement Variables	temperature : 300.0 K PULPROG : cosygpppqf number of scans : 1 scans title : SG-CCP-2242 date : 20231212 starting time : 20.12 h instrument : spect label : CCP-2122 id : 139360 Solvent : DMSO

Data-Source Molecule ID	Data-Source
20200122	NMRShiftDB
81472	PubChem
MCULE-4305872035	Mcule
727142	eMolecules
534202	eMolecules
9GY5HA1GAA	FDA SRS
6994-25-8	ACToR
16851621	PubChem: Thomson Pharma
16214308	PubChem: Thomson Pharma
SCHEMBL309220	SureChEMBL
CB7371660	ChemicalBook
CB5460069	ChemicalBook
J25.229H	Nikkaji
14781	BindingDB
CB62603234	ChemicalBook
HIVSUB	CCDC
ZINC000004261766	ZINC
J25.228J	Nikkaji
CHEMBL507899	ChEMBL
The data in this table is sourced from UniChem at EBI.