Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C31H43NO8S/c1-17-13-30(32-9-10-41-30)31(36)26(38-17)39-23-12-19-3-4-22-21(28(19,16-33)14-24(23)40-31)5-7-27(2)20(6-8-29(22,27)35)18-11-25(34)37-15-18/h11,16-17,19-24,26,32,35-36H,3-10,12-15H2,1-2H3/t17-,19+,20-,21+,22-,23-,24-,26+,27-,28-,29+,30+,31-/m1/s1
SMILES O=C[C@]12C[C@H]3O[C@]4(O)[C@H](O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O[C@@H](C[C@]14NCCS1)C
InChI Key YLDBWOUPHZGCJG-IGACXKNBSA-N
Molecular Formula C31H43NO8S
Exact Mass 589.740 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/YLDBWOUPHZGCJG-IGACXKNBSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/YLDBWOUPHZGCJG-IGACXKNBSA-N/CHMO0000593
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2020-01-17
Related Molecule
  • (1'S,2S,3'R,5'S,7'R,10'R,12'R,14'R,15'S,18'R,19'R,22'S,23'R)-10',22'-dihydroxy-7',18'-dimethyl-19'-(5-oxo-2H-furan-3-yl)spiro[1,3-thiazolidine-2,9'-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane]-14'-carbaldehyde
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL360322 ChEMBL
    J17.872A Nikkaji
    50277170 BindingDB
    44387915 PubChem
    163426893 PubChem: Thomson Pharma
    60034099 NMRShiftDB
    ZINC000038153135 ZINC
    The data in this table is sourced from UniChem at EBI.