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/C11H14O/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-8H,1-3H3
SMILES O=Cc1ccc(cc1)C(C)(C)C
InChI Key OTXINXDGSUFPNU-UHFFFAOYSA-N
Molecular Formula C11H14O
Exact Mass 162.228 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/OTXINXDGSUFPNU-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/OTXINXDGSUFPNU-UHFFFAOYSA-N/CHMO0000593
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2025-03-02T03:10:53.283110
MetadataModified 2025-03-02T03:10:53.283121
MetadataPublished 2025-02-28
Related Molecule
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
temperature : 300.0 K

PULPROG : zg30

number of scans : 16 scans

title : CCP-913

date : 20250213

starting time : 19.06 h

instrument : spect

label : CCP-877

id : 138113

Solvent : DMSO

temperature : 300.0 K

PULPROG : zg30

number of scans : 16 scans

title : CCP-913

date : 20250213

starting time : 19.00 h

instrument : spect

label : CCP-877

id : 138113

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
QXF0QY8503 FDA SRS
15091230 PubChem: Thomson Pharma
939-97-9 ACToR
34032-41-2 ACToR
487389 eMolecules
SCHEMBL43060 SureChEMBL
70324 PubChem
20035880 NMRShiftDB
MCULE-6669833393 Mcule
CB0383855 ChemicalBook
207394 Brenda
74491 Brenda
DTXSID6027343 EPA CompTox Dashboard
J298.539J Nikkaji
85652 BindingDB
ZINC000001845477 ZINC
CHEMBL242962 ChEMBL
The data in this table is sourced from UniChem at EBI.