Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Information

Molecular Image
InChI InChI=1S/C8H7NO4/c1-13-8-6(5-10)3-2-4-7(8)9(11)12/h2-5H,1H3
SMILES O=Cc1cccc(c1OC)[N+](=O)[O-]
InChI Key AAKQPKLNAOFUBB-UHFFFAOYSA-N
Exact Mass 181.145 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/AAKQPKLNAOFUBB-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/AAKQPKLNAOFUBB-UHFFFAOYSA-N/CHMO0000595
Version
Author Thorsten Bach
Maintainer Chemotion Repository
Language english
MetadataPublished 2026-04-21
Related Molecule
  • 2-methoxy-3-nitrobenzaldehyde
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Date : 2023-07-17

    Start time : 07:35:17 UTC

    Creator : Philip Freund

    Label : PFR-5

    ID : 153943

    Solvent : CDCl3

    Temperature : 301.9542 K K

    Puls programme : zgpg30

    Number of scans : 256

    Instrument : spect

    Name : Parameter file, TOPSPIN Version 3.2

    Version : Parameter file, TOPSPIN Version 3.2

    Data-Source Molecule ID Data-Source
    2885741 surechembl
    14081074 pubchem
    DTXSID40555569 comptox
    Molport-027-599-246 molport
    The data in this table is sourced from UniChem at EBI.