Dataset

heteronuclear multiple bond coherence (HMBC)

dataset for heteronuclear multiple bond coherence (HMBC)

Chemical Information

molecular Image
InChI InChI=1S/C12H8N2.H2O/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h1-8H;1H2
SMILES c1ccc2c(n1)c1ncccc1cc2.O
InChI Key PPQJCISYYXZCAE-UHFFFAOYSA-N
Exact Mass 198.221 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/PPQJCISYYXZCAE-UHFFFAOYSA-N/CHMO0000601
License URL
Source https://www.chemotion-repository.net/inchikey/PPQJCISYYXZCAE-UHFFFAOYSA-N/CHMO0000601
Version
Author Fabian Schönle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-08-24
Related Molecule
Field Value
Measurement Technique heteronuclear multiple bond coherence
Measurement Variables
date : 2025-07-30

starting time : 21:06:02 UTC

creator : Fabian Schönle

label : CCP-3726

id : 379249

Solvent : CDCl3

temperature : 297.99485704806 K

PULPROG : hmbcgpndqf

number of scans : 8 scans

instrument : Avance NEO 400

Name : TopSpin

Data-Source Molecule ID Data-Source
CHEMBL1255788 chembl
30477083 surechembl
44857 surechembl
21226 pubchem
KSX215X00E fdasrs
PD088224 probes_and_drugs
Molport-000-158-145 molport
The data in this table is sourced from UniChem at EBI.