Dataset

heteronuclear multiple bond coherence (HMBC)

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

Chemical Info

molecular Image
InChI InChI=1S/C8H9NO/c1-6-4-3-5-8(9-6)7(2)10/h3-5H,1-2H3
SMILES Cc1cccc(n1)C(=O)C
InChI Key FPQMUQPPAYCAME-UHFFFAOYSA-N
Molecular Formula C8H9NO
Exact Mass 135.163 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/FPQMUQPPAYCAME-UHFFFAOYSA-N/CHMO0000601
License URL
Source https://www.chemotion-repository.net/inchikey/FPQMUQPPAYCAME-UHFFFAOYSA-N/CHMO0000601
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2025-02-04T13:30:18.640635
MetadataModified 2025-02-05T14:33:23.587552
MetadataPublished 2025-01-30
Field Value
Measurement Technique heteronuclear multiple bond coherence
Measurement Variables
temperature : 300.0 K

PULPROG : hmbcgpndqf

number of scans : 8 scans

title : CCP-3815

date : 20250129

starting time : 15.05 h

instrument : spect

label : CCP-3633

id : 341691

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
179151 ChEBI
6940-57-4 ACToR
6216333 eMolecules
HMDB0037072 Human Metabolome Database
CB1769607 ChemicalBook
SCHEMBL247491 SureChEMBL
138872 PubChem
ZINC000001690027 ZINC
J2.275.815B Nikkaji
DTXSID90219528 EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.