Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

InChI	InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3
SMILES	COc1ccc(cc1)C=O
InChI Key	ZRSNZINYAWTAHE-UHFFFAOYSA-N
Exact Mass	136.148 g/mol

Data and Resources

Field	Value
DOI	10.14272/ZRSNZINYAWTAHE-UHFFFAOYSA-N/CHMO0000595
License URL
Source	https://www.chemotion-repository.net/inchikey/ZRSNZINYAWTAHE-UHFFFAOYSA-N/CHMO0000595
Version
Author	Grace Hunt
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T04:26:18.657674
MetadataModified	2024-09-23T09:26:10.298602
MetadataPublished	2024-08-07

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	Temperature : 298.0 K K Puls programme : zgpg30 Number of scans : 1024 Title : GH_123-11-5_DMSO Date : 20240721 Start time : 5.51 h Instrument : AVIII300 Label : GEH-57 ID : 119459 Solvent : DMSO Temperature : 298.0 K K Puls programme : zgpg30 Number of scans : 1024 Title : GH_123-11-5_DMSO Date : 20240721 Start time : 5.51 h Instrument : AVIII300 Label : GEH-57 ID : 119459 Solvent : DMSO

Data-Source Molecule ID	Data-Source
C10761	KEGG Ligand
CHEMBL161598	ChEMBL
HY-Y0740	MedChemExpress
P-ANISALDEHYDE	rxnorm
DTXSID2026997	EPA CompTox Dashboard
50139370	BindingDB
YADJIY	CCDC
J3.618H	Nikkaji
ZINC000000157146	ZINC
137101	Brenda
2471	Brenda
28235	ChEBI
137028	Brenda
HMDB0029686	Human Metabolome Database
MTBLC28235	Metabolights
CB7491195	ChemicalBook
8164	Brenda
4039	Brenda
55802	Brenda
14732	Brenda
1016	Brenda
124483	Brenda
15321422	PubChem: Thomson Pharma
31244	PubChem
PD000895	ProbesDrugs
SCHEMBL1100	SureChEMBL
50984-52-6	ACToR
123-11-5	ACToR
9PA5V6656V	FDA SRS
MCULE-9537754812	Mcule
10008947	NMRShiftDB
477886	eMolecules
The data in this table is sourced from UniChem at EBI.