Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Information

molecular Image
InChI InChI=1S/C18H6F12O2/c19-15(20,21)9-1-7(2-10(5-9)16(22,23)24)13(31)14(32)8-3-11(17(25,26)27)6-12(4-8)18(28,29)30/h1-6H
SMILES O=C(C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI Key NJQCPAGMVUTFCD-UHFFFAOYSA-N
Exact Mass 482.220 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/NJQCPAGMVUTFCD-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/NJQCPAGMVUTFCD-UHFFFAOYSA-N/CHMO0000593
Version
Author Sarah Wulff
Maintainer Chemotion Repository
Language english
MetadataPublished 2026-02-03
Related Molecule
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
date : 2025-07-02

starting time : 08:24:46 UTC

creator : Aleksandra Vranic

label : AVC-729

id : 370057

Solvent : CDCl3

temperature : 297.999 K

PULPROG : zg30

number of scans : 16 scans

instrument : Avance NEO

Name : TopSpin

Data-Source Molecule ID Data-Source
CHEMBL242506 chembl
44428843 pubchem
50209408 bindingdb
The data in this table is sourced from UniChem at EBI.