Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Info

InChI	InChI=1S/C9H10O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H,1-2H3
SMILES	COc1ccc(cc1)C(=O)C
InChI Key	NTPLXRHDUXRPNE-UHFFFAOYSA-N
Exact Mass	150.174 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/NTPLXRHDUXRPNE-UHFFFAOYSA-N/CHMO0000593.1
License URL
Source	https://www.chemotion-repository.net/inchikey/NTPLXRHDUXRPNE-UHFFFAOYSA-N/CHMO0000593.1
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T04:31:47.165729
MetadataModified	2024-09-23T09:26:29.348695
MetadataPublished	2024-08-19

Field	Value
Measurement Technique	1H nuclear magnetic resonance spectroscopy
Measurement Variables	temperature : 300.0 K PULPROG : zg30 number of scans : 16 scans title : SG-CCP-3767 date : 20240815 starting time : 18.05 h instrument : spect label : CCP-3586 id : 321772 Solvent : DMSO temperature : 300.0 K PULPROG : zg30 number of scans : 16 scans title : SG-CCP-3767 date : 20240815 starting time : 18.26 h instrument : spect label : CCP-3586 id : 321772 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
144486	Brenda
HMDB0032570	Human Metabolome Database
68742	Brenda
CB1132155	ChemicalBook
8521	Brenda
7476	PubChem
10024793	NMRShiftDB
MCULE-1570220566	Mcule
259053	Brenda
0IRH2BR587	FDA SRS
15091059	PubChem: Thomson Pharma
SCHEMBL41285	SureChEMBL
100-06-1	ACToR
O9F	PDBe
YAJQIJ	CCDC
DTXSID2044347	EPA CompTox Dashboard
ZINC000000157405	ZINC
50376209	BindingDB
J5.163B	Nikkaji
478440	eMolecules
86567	ChEBI
CHEMBL401912	ChEMBL
The data in this table is sourced from UniChem at EBI.