Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C20H18INO2/c1-23-19-11-7-17(8-12-19)22(16-5-3-15(21)4-6-16)18-9-13-20(24-2)14-10-18/h3-14H,1-2H3
SMILES COc1ccc(cc1)N(c1ccc(cc1)OC)c1ccc(cc1)I
InChI Key VGQDQJMYUYSINZ-UHFFFAOYSA-N
Molecular Formula C20H18INO2
Exact Mass 431.267 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/VGQDQJMYUYSINZ-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/VGQDQJMYUYSINZ-UHFFFAOYSA-N/CHMO0000593
Version
Author Henrik Tappert
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-02-26
Related Molecule
  • N-(4-iodophenyl)-4-methoxy-N-(4-methoxyphenyl)aniline
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    title : Apr09-2024

    date : 20240409

    starting time : 14.29 h

    label : HT-1427

    id : 317719

    Solvent : chloroform-D1 (CDCl3)

    temperature : 298.0 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : Avance NEO

    Data-Source Molecule ID Data-Source
    ZINC000045028213 ZINC
    DTXSID40659834 EPA CompTox Dashboard
    J1.169.951K Nikkaji
    30316054 eMolecules
    SCHEMBL2067040 SureChEMBL
    44630018 PubChem
    The data in this table is sourced from UniChem at EBI.