Dataset

heteronuclear multiple bond coherence (HMBC)

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

Chemical Info

molecular Image
InChI InChI=1S/C6H7ClN2/c1-4-2-5(7)6(8)9-3-4/h2-3H,1H3,(H2,8,9)
SMILES Cc1cnc(c(c1)Cl)N
InChI Key COTHZSSUQJRBQH-UHFFFAOYSA-N
Exact Mass 142.586 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/COTHZSSUQJRBQH-UHFFFAOYSA-N/CHMO0000601
License URL
Source https://www.chemotion-repository.net/inchikey/COTHZSSUQJRBQH-UHFFFAOYSA-N/CHMO0000601
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T02:05:13.439614
MetadataModified 2024-09-23T09:20:29.762355
MetadataPublished 2023-12-13
Field Value
Measurement Technique heteronuclear multiple bond coherence
Measurement Variables
temperature : 300.0 K

PULPROG : hmbcgpndqf

number of scans : 8 scans

title : SG-CCP-2552

date : 20231212

starting time : 23.03 h

instrument : spect

label : CCP-2402

id : 190109

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
MolPort-002-041-544 MolPort
J865.821H Nikkaji
SCHEMBL118541 SureChEMBL
12251011 PubChem
1839331 eMolecules
DTXSID40482442 EPA CompTox Dashboard
CB3247176 ChemicalBook
ZINC000026466278 ZINC
The data in this table is sourced from UniChem at EBI.