Dataset

heteronuclear single quantum coherence (HSQC)

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

Chemical Info

molecular Image
InChI InChI=1S/C6H4ClFO2S/c7-11(9,10)6-3-1-5(8)2-4-6/h1-4H
SMILES Fc1ccc(cc1)S(=O)(=O)Cl
InChI Key BFXHJFKKRGVUMU-UHFFFAOYSA-N
Exact Mass 194.611 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/BFXHJFKKRGVUMU-UHFFFAOYSA-N/CHMO0000604
License URL
Source https://www.chemotion-repository.net/inchikey/BFXHJFKKRGVUMU-UHFFFAOYSA-N/CHMO0000604
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:22:51.131668
MetadataModified 2024-09-23T09:25:54.531966
MetadataPublished 2024-08-07
Field Value
Measurement Technique heteronuclear single quantum coherence
Measurement Variables
temperature : 300.1 K

PULPROG : hsqcedetgp

number of scans : 2 scans

title : SG-CCP-3756

date : 20240719

starting time : 17.09 h

instrument : spect

label : SGV-3453

id : 119456

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
J33G Nikkaji
MolPort-000-155-456 MolPort
20208251 NMRShiftDB
349-88-2 ACToR
511688 eMolecules
14748597 PubChem: Thomson Pharma
SCHEMBL17242 SureChEMBL
ZINC000095736303 ZINC
DTXSID3059846 EPA CompTox Dashboard
CB2233466 ChemicalBook
MCULE-9745785848 Mcule
9588 PubChem
The data in this table is sourced from UniChem at EBI.