Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Info

InChI	InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3
SMILES	O=Cc1ccccc1C
InChI Key	BTFQKIATRPGRBS-UHFFFAOYSA-N
Exact Mass	120.149 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/BTFQKIATRPGRBS-UHFFFAOYSA-N/CHMO0000595
License URL
Source	https://www.chemotion-repository.net/inchikey/BTFQKIATRPGRBS-UHFFFAOYSA-N/CHMO0000595
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T03:04:02.871225
MetadataModified	2024-09-23T09:22:11.596424
MetadataPublished	2024-02-20

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	Temperature : 300.0 K K Puls programme : zgpg30 Number of scans : 512 Title : CCP-3709 Date : 20240206 Start time : 21.16 h Instrument : spect Label : CCP-3539 ID : 294254 Solvent : chloroform-D1 (CDCl3) Temperature : 300.0 K K Puls programme : zgpg30 Number of scans : 1024 Title : CCP-3709 Date : 20240206 Start time : 19.37 h Instrument : spect Label : CCP-3539 ID : 294254 Solvent : DMSO

Data-Source Molecule ID	Data-Source
27434	ChEBI
CHEMBL1487138	ChEMBL
HY-Y0442	MedChemExpress
85648	BindingDB
J6.680J	Nikkaji
DTXSID1022051	EPA CompTox Dashboard
ZINC000000896726	ZINC
14818158	PubChem: Thomson Pharma
SCHEMBL58273	SureChEMBL
PD158442	ProbesDrugs
Q7E5H6W6BG	FDA SRS
529-20-4	ACToR
10722	PubChem
MCULE-2830937302	Mcule
479244	eMolecules
10024887	NMRShiftDB
61232	Brenda
3593	Brenda
HMDB0029636	Human Metabolome Database
55804	Brenda
13209	Brenda
124473	Brenda
120832	Brenda
24508	Brenda
152473	Brenda
MTBLC27434	Metabolights
C07214	KEGG Ligand
CB8394583	ChemicalBook
The data in this table is sourced from UniChem at EBI.