Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Information

molecular Image
InChI InChI=1S/C21H23NO4/c1-2-3-12-19(20(23)24)22-21(25)26-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,2-3,12-13H2,1H3,(H,22,25)(H,23,24)/t19-/m1/s1
SMILES CCCC[C@H](C(=O)O)NC(=O)OCC1c2ccccc2-c2c1cccc2
InChI Key VCFCFPNRQDANPN-LJQANCHMSA-N
Molecular Formula C21H23NO4
Exact Mass 353.412 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/VCFCFPNRQDANPN-LJQANCHMSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/VCFCFPNRQDANPN-LJQANCHMSA-N/CHMO0000593
Version
Author Sylvia Vanderheiden-Schroen
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-11-08
Related Molecule
  • (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    title : SVS-C05123

    date : 20240301

    starting time : 16.04 h

    label : SV-433

    id : 118439

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.0 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    SCHEMBL7420121 SureChEMBL
    513368 eMolecules
    J1.882.595C Nikkaji
    DTXSID20373243 EPA CompTox Dashboard
    ZINC000004521508 ZINC
    CB9134357 ChemicalBook
    2756111 PubChem
    The data in this table is sourced from UniChem at EBI.