Dataset

heteronuclear single quantum coherence (HSQC)

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

Chemical Info

molecular Image
InChI InChI=1S/C7H4ClF3N2O2/c8-4-1-3(7(9,10)11)2-5(6(4)12)13(14)15/h1-2H,12H2
SMILES [O-][N+](=O)c1cc(cc(c1N)Cl)C(F)(F)F
InChI Key JLWRJMVXRUKFPA-UHFFFAOYSA-N
Exact Mass 240.567 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/JLWRJMVXRUKFPA-UHFFFAOYSA-N/CHMO0000604
License URL
Source https://www.chemotion-repository.net/inchikey/JLWRJMVXRUKFPA-UHFFFAOYSA-N/CHMO0000604
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T02:13:23.014678
MetadataModified 2024-09-23T09:20:38.509558
MetadataPublished 2023-12-23
Related Molecule
Field Value
Measurement Technique heteronuclear single quantum coherence
Measurement Variables
temperature : 300.1 K

PULPROG : hsqcedetgp

number of scans : 2 scans

title : SG-CCP-3690

date : 20231221

starting time : 4.48 h

instrument : spect

label : CCP-3520

id : 288863

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
SCHEMBL205303 SureChEMBL
ZINC000004240128 ZINC
MCULE-9601286879 Mcule
DTXSID50370109 EPA CompTox Dashboard
527752 eMolecules
57729-79-0 ACToR
2734081 PubChem
CB3461769 ChemicalBook
The data in this table is sourced from UniChem at EBI.