Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Info

molecular Image
InChI InChI=1S/C21H22N2O4S/c1-28(25,26)22(15-17-7-6-12-27-17)13-16(24)14-23-20-10-4-2-8-18(20)19-9-3-5-11-21(19)23/h2-12,16,24H,13-15H2,1H3
SMILES OC(CN(S(=O)(=O)C)Cc1ccco1)Cn1c2ccccc2c2c1cccc2
InChI Key OQAFDLPAPSSOHY-UHFFFAOYSA-N
Molecular Formula C21H22N2O4S
Exact Mass 398.475 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/OQAFDLPAPSSOHY-UHFFFAOYSA-N/NMR/1H/CDCl3/300.1
License URL
Source https://www.chemotion-repository.net/inchikey/OQAFDLPAPSSOHY-UHFFFAOYSA-N/NMR/1H/CDCl3/300.1
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-07T00:05:31.622300
MetadataModified 2024-09-07T13:34:16.239542
MetadataPublished 2014-05-27
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
1354811 eMolecules
CHEMBL1498001 ChEMBL
J3.108.966B Nikkaji
SCHEMBL15380452 SureChEMBL
MCULE-8116422943 Mcule
PD019501 ProbesDrugs
2888648 PubChem
HY-108468 MedChemExpress
56256 BindingDB
The data in this table is sourced from UniChem at EBI.