Dataset

heteronuclear single quantum coherence (HSQC)

dataset for heteronuclear single quantum coherence (HSQC)\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/CHMO0000604
License URL
Source https://www.chemotion-repository.net/inchikey/FPQMUQPPAYCAME-UHFFFAOYSA-N/CHMO0000604
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2025-02-04T13:30:11.769526
MetadataModified 2025-02-05T14:33:18.946779
MetadataPublished 2025-01-30
Related Molecule
Field Value
Measurement Technique heteronuclear single quantum coherence
Measurement Variables
temperature : 300.1 K

PULPROG : hsqcedetgp

number of scans : 2 scans

title : CCP-3815

date : 20250129

starting time : 14.36 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.