Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C9H13NO2/c1-9(2,3)12-8(11)10-6-4-5-7-10/h4-7H,1-3H3
SMILES O=C(n1cccc1)OC(C)(C)C
InChI Key IZPYBIJFRFWRPR-UHFFFAOYSA-N
Molecular Formula C9H13NO2
Exact Mass 167.205 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/IZPYBIJFRFWRPR-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/IZPYBIJFRFWRPR-UHFFFAOYSA-N/CHMO0000595
Version
Author Fabian Schönle
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-08-26
Related Molecule
  • tert-butyl pyrrole-1-carboxylate
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Title : FAS-N-Boc-Pyrrol

    Date : 20240805

    Start time : 19.42 h

    Label : CCP-3587

    ID : 322572

    Solvent : DMSO

    Temperature : 300.0 K K

    Puls programme : zgpg30

    Number of scans : 512

    Instrument : spect

    Data-Source Molecule ID Data-Source
    20037383 NMRShiftDB
    643494 PubChem
    J392.609E Nikkaji
    DTXSID30349196 EPA CompTox Dashboard
    ZINC000000396082 ZINC
    CB4315199 ChemicalBook
    SCHEMBL421871 SureChEMBL
    5176-27-2 ACToR
    16081317 PubChem: Thomson Pharma
    507147 eMolecules
    The data in this table is sourced from UniChem at EBI.