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/C12H11NO/c1-14-11-7-5-10(6-8-11)12-4-2-3-9-13-12/h2-9H,1H3
SMILES COc1ccc(cc1)c1ccccn1
InChI Key QUMXRZNAUFKBAS-UHFFFAOYSA-N
Molecular Formula C12H11NO
Exact Mass 185.222 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/QUMXRZNAUFKBAS-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/QUMXRZNAUFKBAS-UHFFFAOYSA-N/CHMO0000593
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T02:14:17.288868
MetadataModified 2024-09-08T02:14:17.288873
MetadataPublished 2024-01-19
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
813530 eMolecules
CHEMBL2220852 ChEMBL
16325075 PubChem: Thomson Pharma
SCHEMBL913393 SureChEMBL
J796.113H Nikkaji
MolPort-000-004-947 MolPort
CB3485804 ChemicalBook
MCULE-2328553499 Mcule
ZINC000000399937 ZINC
220239 PubChem
The data in this table is sourced from UniChem at EBI.