Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Info

InChI	InChI=1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3
SMILES	O=Cc1cccc(c1)C
InChI Key	OVWYEQOVUDKZNU-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/OVWYEQOVUDKZNU-UHFFFAOYSA-N/CHMO0000595
License URL
Source	https://www.chemotion-repository.net/inchikey/OVWYEQOVUDKZNU-UHFFFAOYSA-N/CHMO0000595
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T02:12:42.307029
MetadataModified	2024-09-23T09:20:35.600470
MetadataPublished	2023-12-19

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	Temperature : 300.0 K K Puls programme : zgpg30 Number of scans : 1024 Title : CCP-3688 Date : 20231214 Start time : 10.05 h Instrument : spect Label : CCP-3518 ID : 287606 Solvent : DMSO Temperature : 300.0 K K Puls programme : zgpg30 Number of scans : 1024 Title : CCP-3688 Date : 20231214 Start time : 2.07 h Instrument : spect Label : CCP-3518 ID : 287606 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
124431	Brenda
CB7452084	ChemicalBook
36483	Brenda
55795	Brenda
2710	Brenda
25820	Brenda
HMDB0029637	Human Metabolome Database
MTBLC28476	Metabolights
11138	Brenda
ZINC000000896722	ZINC
DTXSID6060717	EPA CompTox Dashboard
85649	BindingDB
CHEMBL4475423	ChEMBL
HY-78086	MedChemExpress
J45.959C	Nikkaji
MCULE-9886997059	Mcule
SCHEMBL65797	SureChEMBL
10024882	NMRShiftDB
12105	PubChem
15339119	PubChem: Thomson Pharma
OWH6650C4Y	FDA SRS
1334-78-7	ACToR
620-23-5	ACToR
PD157977	ProbesDrugs
28476	ChEBI
C07209	KEGG Ligand
532075	eMolecules
The data in this table is sourced from UniChem at EBI.