Dataset

heteronuclear multiple bond coherence (HMBC)

dataset for heteronuclear multiple bond coherence (HMBC)\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/CHMO0000601
License URL
Source	https://www.chemotion-repository.net/inchikey/YPXGHKWOJXQLQU-UHFFFAOYSA-N/CHMO0000601
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T02:12:53.874806
MetadataModified	2024-09-23T09:21:21.314082
MetadataPublished	2023-12-20
Related Molecule

Field	Value
Measurement Technique	heteronuclear multiple bond coherence
Measurement Variables	temperature : 300.0 K PULPROG : hmbcgpndqf number of scans : 8 scans title : SG-CCP-2242 date : 20231212 starting time : 20.47 h instrument : spect label : CCP-2122 id : 139360 Solvent : DMSO

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