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/C14H8N2O6/c17-13(9-1-5-11(6-2-9)15(19)20)14(18)10-3-7-12(8-4-10)16(21)22/h1-8H
SMILES O=C(C(=O)c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-]
InChI Key YRKNWVLBLGRGRK-UHFFFAOYSA-N
Molecular Formula C14H8N2O6
Exact Mass 300.223 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/YRKNWVLBLGRGRK-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/YRKNWVLBLGRGRK-UHFFFAOYSA-N/CHMO0000593
Version
Author Aleksandra Vranic
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-07T07:54:12.763283
MetadataModified 2024-09-07T23:44:40.182573
MetadataPublished 2022-11-04
Related Molecule
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
15951184 PubChem: Thomson Pharma
1812008 PubChem
1239135 eMolecules
SCHEMBL4603989 SureChEMBL
20227396 NMRShiftDB
MCULE-4835031455 Mcule
CHEMBL236340 ChEMBL
DNBZIL CCDC
22848 BindingDB
ZINC000002173334 ZINC
DTXSID30365275 EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.