Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C8H10N2O4/c1-3-14-8(11)6-4-7(10(12)13)5(2)9-6/h4,9H,3H2,1-2H3
SMILES CCOC(=O)c1[nH]c(c(c1)[N+](=O)[O-])C
InChI Key STYBMPQELKKJIE-UHFFFAOYSA-N
Exact Mass 198.176 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/STYBMPQELKKJIE-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/STYBMPQELKKJIE-UHFFFAOYSA-N/CHMO0000595
Version
Author Stefan Bräse
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-08-26
Related Molecule
  • ethyl 5-methyl-4-nitro-1H-pyrrole-2-carboxylate
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Date : 2025-05-01

    Start time : 03:56:00 UTC

    Creator : Patrick Hofmann

    Label : PHF-170

    ID : 364997

    Solvent : CDCl3

    Temperature : 297.9993 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : Avance NEO

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    15662508 PubChem: Thomson Pharma
    10631805 PubChem
    SCHEMBL9650786 SureChEMBL
    The data in this table is sourced from UniChem at EBI.