Dataset

1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

Chemical Information

molecular Image
InChI InChI=1S/C15H12O2/c1-11-7-9-13(10-8-11)15(17)14(16)12-5-3-2-4-6-12/h2-10H,1H3
SMILES Cc1ccc(cc1)C(=O)C(=O)c1ccccc1
InChI Key QKFICTUTRIMBEX-UHFFFAOYSA-N
Exact Mass 224.255 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/QKFICTUTRIMBEX-UHFFFAOYSA-N/CHMO0001146
License URL
Source https://www.chemotion-repository.net/inchikey/QKFICTUTRIMBEX-UHFFFAOYSA-N/CHMO0001146
Version
Author Stefan Bräse
Maintainer Chemotion Repository
Language english
MetadataPublished 2026-02-03
Related Molecule
Field Value
Measurement Technique 1H–13C heteronuclear single quantum coherence
Measurement Variables
title : Jan24-2025

date : 20250126

starting time : 13.12 h

label : AVC-651

id : 341486

Solvent : DMSO

temperature : 298.0 K

PULPROG : hsqcedetgpsisp2.3

number of scans : 4 scans

instrument : Avance NEO

Data-Source Molecule ID Data-Source
CHEMBL371858 chembl
2157002 surechembl
75511 pubchem
J463KL3E8Q fdasrs
PD179625 probes_and_drugs
168061 brenda
79691 brenda
41040 bindingdb
41100 bindingdb
41160 bindingdb
41220 bindingdb
41280 bindingdb
51008000 bindingdb
Molport-003-848-739 molport
The data in this table is sourced from UniChem at EBI.