Dataset

heteronuclear single quantum coherence (HSQC)

dataset for heteronuclear single quantum coherence (HSQC)\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/CHMO0000604
License URL
Source	https://www.chemotion-repository.net/inchikey/YPXGHKWOJXQLQU-UHFFFAOYSA-N/CHMO0000604
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T02:12:50.418136
MetadataModified	2024-09-23T09:21:20.684230
MetadataPublished	2023-12-20

Field	Value
Measurement Technique	heteronuclear single quantum coherence
Measurement Variables	temperature : 300.0 K PULPROG : hsqcedetgp number of scans : 2 scans title : SG-CCP-2242 date : 20231212 starting time : 20.18 h instrument : spect label : CCP-2122 id : 139360 Solvent : DMSO

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