Dataset

heteronuclear multiple bond coherence (HMBC)

dataset for heteronuclear multiple bond coherence (HMBC)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C9H13N/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,10H2,1-3H3
SMILES Cc1cc(C)c(c(c1)C)N
InChI Key KWVPRPSXBZNOHS-UHFFFAOYSA-N
Exact Mass 135.206 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/KWVPRPSXBZNOHS-UHFFFAOYSA-N/CHMO0000601
License URL
Source https://www.chemotion-repository.net/inchikey/KWVPRPSXBZNOHS-UHFFFAOYSA-N/CHMO0000601
Version
Author Fabian Schönle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:20:34.224238
MetadataModified 2024-09-23T09:25:44.525030
MetadataPublished 2024-08-07
Field Value
Measurement Technique heteronuclear multiple bond coherence
Measurement Variables
temperature : 300.0 K

PULPROG : hmbcgpndqf

number of scans : 8 scans

title : FAS-MesNU2

date : 20240727

starting time : 8.53 h

instrument : spect

label : CCP-3578

id : 318917

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
DTXSID5043847 EPA CompTox Dashboard
ZINC000001555241 ZINC
82545 ChEBI
J4.286B Nikkaji
JALJUC CCDC
YIR5CRL5BG FDA SRS
C19540 KEGG Ligand
SCHEMBL139002 SureChEMBL
20035541 NMRShiftDB
6913 PubChem
MCULE-7962867731 Mcule
480657 eMolecules
CB5410640 ChemicalBook
15140964 PubChem: Thomson Pharma
88-05-1 ACToR
The data in this table is sourced from UniChem at EBI.