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/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5-,6+,7+,8-,9+/m1/s1
SMILES OC[C@H]1O[C@@H](SC(C)C)[C@@H]([C@H]([C@H]1O)O)O
InChI Key BPHPUYQFMNQIOC-NXRLNHOXSA-N
Molecular Formula C9H18O5S
Exact Mass 238.301 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/BPHPUYQFMNQIOC-NXRLNHOXSA-N/CHMO0001148
License URL
Source https://www.chemotion-repository.net/inchikey/BPHPUYQFMNQIOC-NXRLNHOXSA-N/CHMO0001148
Version
Author Sylvia Vanderheiden-Schroen
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-11-08
Related Molecule
  • (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol
    • Field Value
    Measurement Technique 1H–13C heteronuclear multiple bond coherence
    Measurement Variables
    title : SVS-CC06004

    date : 20240305

    starting time : 11.33 h

    label : SVS-2873

    id : 298066

    Solvent : MeOD

    temperature : 300.0 K

    PULPROG : hmbcgpndqf

    number of scans : 8 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    61448 ChEBI
    CHEMBL1233651 ChEMBL
    IPT PDBe
    HY-15921 MedChemExpress
    DTXSID6041052 EPA CompTox Dashboard
    DB01862 DrugBank
    X73VV2246B FDA SRS
    FIVTAF CCDC
    J193.883E Nikkaji
    192770 BindingDB
    144123 Brenda
    144167 Brenda
    CB2121723 ChemicalBook
    211578 Brenda
    210470 Brenda
    ZINC000004261913 ZINC
    21159 Brenda
    9544 Brenda
    32904 Brenda
    10680 Brenda
    47944 Brenda
    4409 Brenda
    49133 Brenda
    12568 Brenda
    656894 PubChem
    60034005 NMRShiftDB
    PD012500 ProbesDrugs
    152013 Brenda
    14798319 PubChem: Thomson Pharma
    152045 Brenda
    30323-26-3 ACToR
    SCHEMBL25476 SureChEMBL
    152030 Brenda
    713443 eMolecules
    29700192 eMolecules
    The data in this table is sourced from UniChem at EBI.