Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)\n\n

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

Field	Value
DOI	10.14272/NTPLXRHDUXRPNE-UHFFFAOYSA-N/CHMO0000595
License URL
Source	https://www.chemotion-repository.net/inchikey/NTPLXRHDUXRPNE-UHFFFAOYSA-N/CHMO0000595
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T04:31:58.909382
MetadataModified	2024-09-23T09:26:31.057024
MetadataPublished	2024-08-19

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	Temperature : 300.0 K K Puls programme : zgpg30 Number of scans : 256 Title : SG-CCP-3767 Date : 20240815 Start time : 18.41 h Instrument : spect Label : CCP-3586 ID : 321772 Solvent : chloroform-D1 (CDCl3) Temperature : 300.0 K K Puls programme : zgpg30 Number of scans : 512 Title : SG-CCP-3767 Date : 20240816 Start time : 18.13 h Instrument : spect Label : CCP-3586 ID : 321772 Solvent : DMSO

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