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/C9H8/c1-2-6-9-7-4-3-5-8-9/h1,3-5,7-8H,6H2
SMILES C#CCc1ccccc1
InChI Key NGKSKVYWPINGLI-UHFFFAOYSA-N
Exact Mass 116.160 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/NGKSKVYWPINGLI-UHFFFAOYSA-N/CHMO0001150
License URL
Source https://www.chemotion-repository.net/inchikey/NGKSKVYWPINGLI-UHFFFAOYSA-N/CHMO0001150
Version
Author Laura Holzhauer
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T03:03:37.454843
MetadataModified 2024-09-23T09:22:07.766870
MetadataPublished 2024-02-16
Field Value
Measurement Technique 1H–1H correlation spectroscopy
Measurement Variables
temperature : 300.0 K

PULPROG : cosygpppqf

number of scans : 1 scans

title : CCP-3706

date : 20240202

starting time : 20.46 h

instrument : spect

label : CCP-3536

id : 293914

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
SCHEMBL4243 SureChEMBL
ZINC000002504704 ZINC
225201 Brenda
224800 Brenda
J371.303B Nikkaji
DTXSID00143941 EPA CompTox Dashboard
EU32H24A0A FDA SRS
10023885 NMRShiftDB
CB1205222 ChemicalBook
10147-11-2 ACToR
575753 PubChem
502685 eMolecules
14915998 PubChem: Thomson Pharma
The data in this table is sourced from UniChem at EBI.