Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C17H22Cl3NO9/c1-5-6-26-15-12(21-16(25)17(18,19)20)14(29-10(4)24)13(28-9(3)23)11(30-15)7-27-8(2)22/h5,11-15H,1,6-7H2,2-4H3,(H,21,25)/t11-,12-,13-,14-,15-/m1/s1
SMILES C=CCO[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1NC(=O)C(Cl)(Cl)Cl)OC(=O)C)OC(=O)C
InChI Key XFNLWZCTEDTRGB-KJWHEZOQSA-N
Molecular Formula C17H22Cl3NO9
Exact Mass 490.717 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/XFNLWZCTEDTRGB-KJWHEZOQSA-N/NMR/1H/CDCl3/400
License URL
Source https://www.chemotion-repository.net/inchikey/XFNLWZCTEDTRGB-KJWHEZOQSA-N/NMR/1H/CDCl3/400
Version
Author Benjamin Goerling
Maintainer Chemotion Repository
Language english
MetadataPublished 2014-05-27
Related Molecule
  • [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-prop-2-enoxy-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    J2.619.045B Nikkaji
    KELWAC CCDC
    SCHEMBL2805595 SureChEMBL
    67541844 PubChem
    The data in this table is sourced from UniChem at EBI.