Dataset

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

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

Chemical Info

molecular Image
InChI InChI=1S/C7H5N/c1-2-7-5-3-4-6-8-7/h1,3-6H
SMILES C#Cc1ccccn1
InChI Key NHUBNHMFXQNNMV-UHFFFAOYSA-N
Exact Mass 103.121 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/NHUBNHMFXQNNMV-UHFFFAOYSA-N/CHMO0001148
License URL
Source https://www.chemotion-repository.net/inchikey/NHUBNHMFXQNNMV-UHFFFAOYSA-N/CHMO0001148
Version
Author Helena Šimek Tosino
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T03:11:14.212068
MetadataModified 2024-09-23T09:22:29.988489
MetadataPublished 2024-03-20
Field Value
Measurement Technique 1H–13C heteronuclear multiple bond coherence
Measurement Variables
temperature : 300.0 K

PULPROG : hmbcgpndqf

number of scans : 8 scans

title : HMS-CCP-3324

date : 20240313

starting time : 19.12 h

instrument : spect

label : CCP-3161

id : 231366

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
511477 eMolecules
MCULE-7352511856 Mcule
KIDPET CCDC
J208.488K Nikkaji
20027620 NMRShiftDB
137268 PubChem
15146407 PubChem: Thomson Pharma
SCHEMBL211092 SureChEMBL
CHEMBL5201133 ChEMBL
1945-84-2 ACToR
ZINC000002390334 ZINC
DTXSID40173085 EPA CompTox Dashboard
CB5680472 ChemicalBook
The data in this table is sourced from UniChem at EBI.