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/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H3
SMILES CC(=O)c1ccccn1
InChI Key AJKVQEKCUACUMD-UHFFFAOYSA-N
Exact Mass 121.137 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/AJKVQEKCUACUMD-UHFFFAOYSA-N/CHMO0001148
License URL
Source https://www.chemotion-repository.net/inchikey/AJKVQEKCUACUMD-UHFFFAOYSA-N/CHMO0001148
Version
Author Sylvia Vanderheiden-Schroen
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T02:13:37.037241
MetadataModified 2024-09-23T09:20:39.620609
MetadataPublished 2024-01-12
Field Value
Measurement Technique 1H–13C heteronuclear multiple bond coherence
Measurement Variables
temperature : 300.0 K

PULPROG : hmbcgpndqf

number of scans : 8 scans

title : SVS-CCP-481

date : 20231212

starting time : 3.46 h

instrument : spect

label : CCP-464

id : 137700

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
14286 PubChem
193619 ChEBI
629O10UI3L FDA SRS
15170597 PubChem: Thomson Pharma
1122-62-9 ACToR
SCHEMBL55127 SureChEMBL
30440-88-1 ACToR
J71.242F Nikkaji
20035480 NMRShiftDB
UKUMUK CCDC
MCULE-7714885820 Mcule
ZINC000001655483 ZINC
DTXSID7024409 EPA CompTox Dashboard
50026891 BindingDB
17310 Brenda
CB7131206 ChemicalBook
HMDB0035281 Human Metabolome Database
CHEMBL11945 ChEMBL
474811 eMolecules
The data in this table is sourced from UniChem at EBI.