Dataset

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

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

Chemical Info

molecular Image
InChI InChI=1S/C6H10O4/c1-9-5(7)3-4-6(8)10-2/h3-4H2,1-2H3
SMILES COC(=O)CCC(=O)OC
InChI Key MUXOBHXGJLMRAB-UHFFFAOYSA-N
Exact Mass 146.141 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/MUXOBHXGJLMRAB-UHFFFAOYSA-N/CHMO0001148
License URL
Source https://www.chemotion-repository.net/inchikey/MUXOBHXGJLMRAB-UHFFFAOYSA-N/CHMO0001148
Version
Author Grace Hunt
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:20:50.690570
MetadataModified 2024-09-23T09:25:47.886977
MetadataPublished 2024-08-07
Related Molecule
  • dimethyl butanedioate
    • Field Value
    Measurement Technique 1H–13C heteronuclear multiple bond coherence
    Measurement Variables
    temperature : 298.0 K

    PULPROG : hmbcetgpl3nd

    number of scans : 4 scans

    Title : GH_106-65-0_CDCl3

    Date : 20240727

    Starting time : 0.11 h

    instrument : AVIII300

    label : GEH-77

    id : 119868

    Solvent used for referencing : chloroform-D1 (CDCl3)

    Data-Source Molecule ID Data-Source
    DIMETHYL SUCCINATE rxnorm
    165393 ChEBI
    VEBYEG CCDC
    ZINC000001683870 ZINC
    J3.244A Nikkaji
    DTXSID5025152 EPA CompTox Dashboard
    CHEMBL556489 ChEMBL
    10016853 NMRShiftDB
    MCULE-1133524094 Mcule
    SCHEMBL10213 SureChEMBL
    16569 Brenda
    CB9230712 ChemicalBook
    9HB PDBe
    166888 Brenda
    HMDB0033837 Human Metabolome Database
    15847 Brenda
    478821 eMolecules
    15165145 PubChem: Thomson Pharma
    914I2127JR FDA SRS
    106-65-0 ACToR
    7820 PubChem
    The data in this table is sourced from UniChem at EBI.