Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C36H32O8/c1-41-33(37)27-15-13-25(19-31(27)35(39)43-3)29-17-21-5-6-22-8-10-24(12-11-23(29)9-7-21)30(18-22)26-14-16-28(34(38)42-2)32(20-26)36(40)44-4/h7-10,13-20H,5-6,11-12H2,1-4H3
SMILES COC(=O)c1cc(ccc1C(=O)OC)c1cc2ccc1CCc1ccc(CC2)cc1c1ccc(c(c1)C(=O)OC)C(=O)OC
InChI Key VJNUYUKQJFYKQS-UHFFFAOYSA-N
Exact Mass 592.634 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/VJNUYUKQJFYKQS-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/VJNUYUKQJFYKQS-UHFFFAOYSA-N/CHMO0000593
Version
Author Stefan Bräse
Maintainer Chemotion Repository
Language english
MetadataPublished 2026-03-23
Related Molecule
  • nfdi4chem-mol6399 (Unknown Molecule)
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    date : 2025-07-25

    starting time : 16:25:50 UTC

    creator : Yuting Li

    label : YTL-1200

    id : 377978

    Solvent : CDCl3

    temperature : 298.0001 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : Avance NEO

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    No additional information available for this Dataset.