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/C9H10BrNO2/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5H,2,11H2,1H3
SMILES CCOC(=O)c1ccc(c(c1)N)Br
InChI Key PPVXNRMIVXWQKP-UHFFFAOYSA-N
Exact Mass 244.085 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/PPVXNRMIVXWQKP-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/PPVXNRMIVXWQKP-UHFFFAOYSA-N/CHMO0000595
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:34:21.208970
MetadataModified 2024-09-23T09:26:46.982724
MetadataPublished 2024-08-30
Related Molecule
  • ethyl 3-amino-4-bromobenzoate
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Temperature : 300.0 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Title : SG-V4163 (11-27)

    Date : 20240315

    Start time : 10.58 h

    Instrument : spect

    Label : SG-3590

    ID : 299000

    Solvent : chloroform-D1 (CDCl3)

    Data-Source Molecule ID Data-Source
    SCHEMBL9119581 SureChEMBL
    19919763 PubChem
    ZINC000041086415 ZINC
    The data in this table is sourced from UniChem at EBI.