Dataset

heteronuclear multiple bond coherence (HMBC)

dataset for heteronuclear multiple bond coherence (HMBC)\n\n

Chemical Info

molecular Image
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

Metadata Information

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
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.