Dataset

Chitosamine.hsqc

Chemical Information

molecular Image
InChI InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3+,4+,5-,6+/m0/s1
SMILES N[C@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O
InChI Key MSWZFWKMSRAUBD-SXUWKVJYSA-N
Molecular Formula C6H13NO5
Exact Mass 179.170 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p42.s254.d1474
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1474
Version
Author Peter Spiteller
Maintainer
Language english
MetadataPublished 2023-12-24 21:57:47
Related Molecule
  • (2R,3R,4S,5S,6S)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
    • Field Value
    Measurement Technique heteronuclear single quantum coherence
    Measurement Variables
    NMR solvent : D2O

    acquisition nucleus : ['1H', '13C']

    NMR spectrum by dimensionality : 2

    NMR probe : 5 mm TBI 1H-BB-D Z-GRD Z5627/001

    Temperature : 298 K

    magnetic field strength : 9.3935106991479 Tesla

    number of scans : 2 scans

    nuclear magnetic resonance pulse sequence : hsqcetgp

    Spectral Width : [4.00687505584003, 79.9905375337287]

    number of data points : 8 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    6999456 PubChem
    ZINC000002026774 ZINC
    SCHEMBL17038900 SureChEMBL
    The data in this table is sourced from UniChem at EBI.