Dataset

1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)

dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)

Chemical Information

molecular Image
InChI InChI=1S/C7H5FN2/c8-6-2-1-5(4-9)7(10)3-6/h1-3H,10H2
SMILES N#Cc1ccc(cc1N)F
InChI Key CBXKVIFVKCNVGJ-UHFFFAOYSA-N
Exact Mass 136.126 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/CBXKVIFVKCNVGJ-UHFFFAOYSA-N/CHMO0001148
License URL
Source https://www.chemotion-repository.net/inchikey/CBXKVIFVKCNVGJ-UHFFFAOYSA-N/CHMO0001148
Version
Author Stefan Bräse
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-09-12
Related Molecule
Field Value
Measurement Technique 1H–13C heteronuclear multiple bond coherence
Measurement Variables
date : 2025-09-12

starting time : 00:13:19 UTC

creator : Sylvia Vanderheiden-Schroen

label : SVS-3996

id : 386659

Solvent : CDCl3

temperature : 297.992461657267 K

PULPROG : hmbcgpndqf

number of scans : 8 scans

instrument : Avance NEO 400

Name : TopSpin

Data-Source Molecule ID Data-Source
MCULE-1863134491 Mcule
9942158 PubChem
14916064 PubChem: Thomson Pharma
SCHEMBL404482 SureChEMBL
18604342 eMolecules
CB11263751 ChemicalBook
ZINC000016159342 ZINC
J2.267.840J Nikkaji
DTXSID80433079 EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.