Dataset

1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)

dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)

Chemical Information

molecular Image
InChI InChI=1S/C6H10O6/c1-11-5(9)3(7)4(8)6(10)12-2/h3-4,7-8H,1-2H3/t3-,4-/m1/s1
SMILES COC(=O)[C@@H]([C@H](C(=O)OC)O)O
InChI Key PVRATXCXJDHJJN-QWWZWVQMSA-N
Exact Mass 178.140 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/PVRATXCXJDHJJN-QWWZWVQMSA-N/CHMO0001148
License URL
Source https://www.chemotion-repository.net/inchikey/PVRATXCXJDHJJN-QWWZWVQMSA-N/CHMO0001148
Version
Author Grace Hunt
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-08-07
Related Molecule
  • dimethyl (2R,3R)-2,3-dihydroxybutanedioate
    • Field Value
    Measurement Technique 1H–13C heteronuclear multiple bond coherence
    Measurement Variables
    title : GH_608-68-4_CDCl3_full

    date : 20240620

    starting time : 21.05 h

    label : GEH-17

    id : 117900

    Solvent : chloroform-D1 (CDCl3)

    temperature : 298.0 K

    PULPROG : hmbcetgpl3nd

    number of scans : 4 scans

    instrument : AVIII300

    Data-Source Molecule ID Data-Source
    16337207 PubChem: Thomson Pharma
    14772688 PubChem: Thomson Pharma
    117356-23-7 ACToR
    484566 eMolecules
    11851 PubChem
    DTXSID50883209 EPA CompTox Dashboard
    ZINC000001555576 ZINC
    CB0467609 ChemicalBook
    J127.927K Nikkaji
    SCHEMBL590895 SureChEMBL
    MCULE-8740293471 Mcule
    NAWNAA CCDC
    The data in this table is sourced from UniChem at EBI.