Dataset

heteronuclear multiple bond coherence (HMBC)

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

Chemical Info

molecular Image
InChI InChI=1S/C6H6BrN/c1-5-3-2-4-6(7)8-5/h2-4H,1H3
SMILES Cc1cccc(n1)Br
InChI Key SOHDPICLICFSOP-UHFFFAOYSA-N
Exact Mass 172.023 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/SOHDPICLICFSOP-UHFFFAOYSA-N/CHMO0000601
License URL
Source https://www.chemotion-repository.net/inchikey/SOHDPICLICFSOP-UHFFFAOYSA-N/CHMO0000601
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T01:49:46.638588
MetadataModified 2024-09-23T09:20:58.869205
MetadataPublished 2023-11-03
Field Value
Measurement Technique heteronuclear multiple bond coherence
Measurement Variables
temperature : 300.0 K

PULPROG : hmbcgpndqf

number of scans : 8 scans

title : CCP-3632

date : 20231031

starting time : 18.27 h

instrument : spect

label : CCP-3461

id : 273135

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
MolPort-000-140-658 MolPort
79205 PubChem
MCULE-5449488171 Mcule
DTXSID70201229 EPA CompTox Dashboard
ZINC000000396090 ZINC
J297.999C Nikkaji
CB5770908 ChemicalBook
15935062 PubChem: Thomson Pharma
SCHEMBL103431 SureChEMBL
5315-25-3 ACToR
507333 eMolecules
The data in this table is sourced from UniChem at EBI.