Dataset

heteronuclear multiple bond coherence (HMBC)

dataset for heteronuclear multiple bond coherence (HMBC)

Chemical Information

molecular Image
InChI InChI=1S/C6H8N2/c7-5-6-3-1-2-4-8-6/h1-4H,5,7H2
SMILES NCc1ccccn1
InChI Key WOXFMYVTSLAQMO-UHFFFAOYSA-N
Exact Mass 108.141 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/WOXFMYVTSLAQMO-UHFFFAOYSA-N/CHMO0000601
License URL
Source https://www.chemotion-repository.net/inchikey/WOXFMYVTSLAQMO-UHFFFAOYSA-N/CHMO0000601
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-08-24
Related Molecule
Field Value
Measurement Technique heteronuclear multiple bond coherence
Measurement Variables
date : 2025-08-15

starting time : 16:58:37 UTC

creator : Simone Gräßle

label : CCP-3735

id : 382630

Solvent : CDCl3

temperature : 297.992701196346 K

PULPROG : hmbcgpndqf

number of scans : 8 scans

instrument : Avance NEO 400

Name : TopSpin

Data-Source Molecule ID Data-Source
CHEBI:81387 chebi
APY rcsb_pdb
CHEMBL32189 chembl
29375684 surechembl
40328 surechembl
19509 pubchem
XK7252M2PA fdasrs
XEXYOP CCDC
110081 brenda
11538 brenda
12004 brenda
75877 brenda
Molport-000-151-149 molport
The data in this table is sourced from UniChem at EBI.