Dataset

1H--1H correlation spectroscopy (1H-1H COSY)

dataset for 1H--1H correlation spectroscopy (1H-1H COSY)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C16H36N.HI/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h5-16H2,1-4H3;1H/q+1;/p-1
SMILES CCCC[N+](CCCC)(CCCC)CCCC.[I-]
InChI Key DPKBAXPHAYBPRL-UHFFFAOYSA-M
Exact Mass 369.368 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/DPKBAXPHAYBPRL-UHFFFAOYSA-M/CHMO0001150
License URL
Source https://www.chemotion-repository.net/inchikey/DPKBAXPHAYBPRL-UHFFFAOYSA-M/CHMO0001150
Version
Author Alex Johnson
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:14:38.588132
MetadataModified 2024-09-23T09:25:32.416393
MetadataPublished 2024-07-17
Field Value
Measurement Technique 1H–1H correlation spectroscopy
Measurement Variables
temperature : 298.0 K

PULPROG : cosygpppqf

number of scans : 1 scans

title : AJ_311-28-4_CDCl3_Full

date : 20240619

starting time : 9.17 h

instrument : AVIII300

label : ACJ-21

id : 117867

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
CHEMBL1079248 ChEMBL
SCHEMBL24883 SureChEMBL
14877303 PubChem: Thomson Pharma
311-28-4 ACToR
MCULE-5045350443 Mcule
22005936 PubChem
DTXSID30878092 EPA CompTox Dashboard
67553 PubChem
95141 Brenda
CB0187592 ChemicalBook
481570 eMolecules
The data in this table is sourced from UniChem at EBI.