Dataset

1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)

dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)\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/CHMO0001148
License URL
Source https://www.chemotion-repository.net/inchikey/BLRHMMGNCXNXJL-UHFFFAOYSA-N/CHMO0001148
Version
Author Alex Johnson
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:28:12.901624
MetadataModified 2024-09-23T09:26:14.437057
MetadataPublished 2024-08-08
Field Value
Measurement Technique 1H–13C heteronuclear multiple bond coherence
Measurement Variables
temperature : 298.0 K

PULPROG : hmbcgplpndqf

number of scans : 2 scans

Title : AJ_603-76-9_DMSO

Date : 20240716

Starting time : 1.36 h

instrument : spect

label : ACJ-53

id : 118722

Solvent used for referencing : DMSO

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