Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C31H17F17N4O3/c32-24(33,25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)30(44,45)31(46,47)48)11-14-13-54-23(55-14)22-20(50-17-7-3-4-8-18(17)52-22)10-9-19-21(12-53)51-16-6-2-1-5-15(16)49-19/h1-10,12,14,23H,11,13H2/b10-9+
SMILES O=Cc1nc2ccccc2nc1/C=C/c1nc2ccccc2nc1C1OCC(O1)CC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI Key QVGHOFCXDAFLBK-MDZDMXLPSA-N
Molecular Formula C31H17F17N4O3
Exact Mass 816.465 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/QVGHOFCXDAFLBK-MDZDMXLPSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/QVGHOFCXDAFLBK-MDZDMXLPSA-N/CHMO0000593
Version
Author Jérôme Klein
Maintainer Chemotion Repository
Language english
MetadataPublished 2022-04-17
Related Molecule
  • 3-[(E)-2-[3-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-1,3-dioxolan-2-yl]quinoxalin-2-yl]ethenyl]quinoxaline-2-carbaldehyde
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    163197183 PubChem
    The data in this table is sourced from UniChem at EBI.