Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Info

molecular Image
InChI InChI=1S/C13H13NO2/c1-15-11-6-8-13(9-7-11)16-12-4-2-10(14)3-5-12/h2-9H,14H2,1H3
SMILES COc1ccc(cc1)Oc1ccc(cc1)N
InChI Key VTYZDTAGEMAJMM-UHFFFAOYSA-N
Exact Mass 215.248 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/VTYZDTAGEMAJMM-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/VTYZDTAGEMAJMM-UHFFFAOYSA-N/CHMO0000595
Version
Author Jana Alpin
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:32:54.069361
MetadataModified 2024-09-23T09:26:38.859434
MetadataPublished 2024-08-26
Related Molecule
  • 4-(4-methoxyphenoxy)aniline
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Temperature : 300.0 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Title : CCP-3708 DMSO

    Date : 20240608

    Start time : 19.20 h

    Instrument : spect

    Label : JAL-47

    ID : 118092

    Solvent : DMSO

    Temperature : 300.0 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Title : CCP-3708 CDCl3

    Date : 20240608

    Start time : 8.59 h

    Instrument : spect

    Label : JAL-47

    ID : 118092

    Solvent : chloroform-D1 (CDCl3)

    Data-Source Molecule ID Data-Source
    101402 PubChem
    MCULE-5677490132 Mcule
    TAPMED CCDC
    DTXSID70185373 EPA CompTox Dashboard
    ZINC000000282311 ZINC
    J278.124G Nikkaji
    CB5349991 ChemicalBook
    567181 eMolecules
    31465-36-8 ACToR
    SCHEMBL177916 SureChEMBL
    The data in this table is sourced from UniChem at EBI.