Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C9H10O3/c1-11-8-4-3-5-9(12-2)7(8)6-10/h3-6H,1-2H3
SMILES O=Cc1c(OC)cccc1OC
InChI Key WXSGQHKHUYTJNB-UHFFFAOYSA-N
Exact Mass 166.174 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/WXSGQHKHUYTJNB-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/WXSGQHKHUYTJNB-UHFFFAOYSA-N/CHMO0000593
Version
Author Fabian Schönle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:32:33.133842
MetadataModified 2024-09-23T09:26:35.763302
MetadataPublished 2024-08-20
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
temperature : 300.0 K

PULPROG : zg30

number of scans : 16 scans

title : FAS-3392-97-0

date : 20240522

starting time : 11.40 h

instrument : spect

label : FAS-124

id : 117349

Solvent : DMSO

temperature : 300.0 K

PULPROG : zg30

number of scans : 16 scans

title : FAS-3392-97-0

date : 20240522

starting time : 11.33 h

instrument : spect

label : FAS-124

id : 117349

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
DTXSID80187545 EPA CompTox Dashboard
54P7CG8V99 FDA SRS
LIZLAJ CCDC
J185.772J Nikkaji
ZINC000000159701 ZINC
CB2134121 ChemicalBook
128273 Brenda
96404 PubChem
20033050 NMRShiftDB
MCULE-7095858705 Mcule
495370 eMolecules
3392-97-0 ACToR
SCHEMBL170690 SureChEMBL
15934939 PubChem: Thomson Pharma
The data in this table is sourced from UniChem at EBI.