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/C10H12O2/c1-3-12-10(11)9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3
SMILES CCOC(=O)c1ccccc1C
InChI Key SOUAXOGPALPTTC-UHFFFAOYSA-N
Exact Mass 164.201 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/SOUAXOGPALPTTC-UHFFFAOYSA-N/CHMO0001150
License URL
Source https://www.chemotion-repository.net/inchikey/SOUAXOGPALPTTC-UHFFFAOYSA-N/CHMO0001150
Version
Author Grace Hunt
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:25:31.834933
MetadataModified 2024-09-23T09:26:05.122550
MetadataPublished 2024-08-07
Field Value
Measurement Technique 1H–1H correlation spectroscopy
Measurement Variables
temperature : 298.0 K

PULPROG : cosygpppqf

number of scans : 1 scans

title : GH_87-24-1_CDCl3_full

date : 20240620

starting time : 3.34 h

instrument : AVIII300

label : GEH-24

id : 118076

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
87-24-1 ACToR
SCHEMBL1569293 SureChEMBL
87223903 PubChem: Thomson Pharma
66598 PubChem
CB4293190 ChemicalBook
CHEMBL1882976 ChEMBL
492155 eMolecules
J47.822I Nikkaji
MCULE-7559082034 Mcule
384Q41M534 FDA SRS
20200064 NMRShiftDB
MolPort-001-791-906 MolPort
ZINC000000391964 ZINC
DTXSID4040711 EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.