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/C9H9N/c1-10-7-6-8-4-2-3-5-9(8)10/h2-7H,1H3
SMILES Cn1ccc2c1cccc2
InChI Key BLRHMMGNCXNXJL-UHFFFAOYSA-N
Exact Mass 131.174 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/BLRHMMGNCXNXJL-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/BLRHMMGNCXNXJL-UHFFFAOYSA-N/CHMO0000593
Version
Author Alex Johnson
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:28:04.335232
MetadataModified 2024-09-23T09:26:13.050231
MetadataPublished 2024-08-08
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
temperature : 298.0 K

PULPROG : zg30

number of scans : 8 scans

Title : AJ_603-76-9_DMSO

Date : 20240715

Starting time : 13.53 h

instrument : spect

label : ACJ-53

id : 118722

Solvent used for referencing : DMSO

Data-Source Molecule ID Data-Source
CHEMBL19912 ChEMBL
487004 eMolecules
CB1371608 ChemicalBook
120927 Brenda
SCHEMBL29812 SureChEMBL
11781 PubChem
14818201 PubChem: Thomson Pharma
603-76-9 ACToR
50098763 BindingDB
ZINC000001750961 ZINC
DTXSID3060534 EPA CompTox Dashboard
225056 Brenda
8H698ROJ5F FDA SRS
MCULE-1550838606 Mcule
HMDB0243941 Human Metabolome Database
J45.593H Nikkaji
MolPort-001-758-848 MolPort
10018782 NMRShiftDB
The data in this table is sourced from UniChem at EBI.