Dataset

heteronuclear single quantum coherence (HSQC)

dataset for heteronuclear single quantum coherence (HSQC)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C14H9NO2/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7H,15H2
SMILES Nc1cccc2c1C(=O)c1ccccc1C2=O
InChI Key KHUFHLFHOQVFGB-UHFFFAOYSA-N
Exact Mass 223.227 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/KHUFHLFHOQVFGB-UHFFFAOYSA-N/CHMO0000604
License URL
Source https://www.chemotion-repository.net/inchikey/KHUFHLFHOQVFGB-UHFFFAOYSA-N/CHMO0000604
Version
Author Fabian Schönle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:34:13.082681
MetadataModified 2024-09-23T09:26:46.353728
MetadataPublished 2024-08-28
Field Value
Measurement Technique heteronuclear single quantum coherence
Measurement Variables
temperature : 300.0 K

PULPROG : hsqcedetgp

number of scans : 2 scans

title : FAS-82-45-1

date : 20240523

starting time : 8.11 h

instrument : spect

label : FAS-125

id : 117350

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
476444 eMolecules
CHEMBL88502 ChEMBL
135932 Brenda
49642 Brenda
CB9435391 ChemicalBook
ZINC000003850741 ZINC
DTXSID2052572 EPA CompTox Dashboard
50094891 BindingDB
6710 PubChem
N5YYY1NEUI FDA SRS
15196017 PubChem: Thomson Pharma
25620-59-1 ACToR
82-45-1 ACToR
SCHEMBL26348 SureChEMBL
BOSMOM CCDC
30101668 NMRShiftDB
J55.383B Nikkaji
MCULE-5289394961 Mcule
The data in this table is sourced from UniChem at EBI.