Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

InChI	InChI=1S/C7H5IO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)
SMILES	OC(=O)c1ccccc1I
InChI Key	CJNZAXGUTKBIHP-UHFFFAOYSA-N
Molecular Formula	C7H5IO2
Exact Mass	248.018 g/mol

Data and Resources

Field	Value
DOI	10.14272/CJNZAXGUTKBIHP-UHFFFAOYSA-N/CHMO0000595
License URL
Source	https://www.chemotion-repository.net/inchikey/CJNZAXGUTKBIHP-UHFFFAOYSA-N/CHMO0000595
Version
Author	Sylvia Vanderheiden-Schroen
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2025-01-29T10:20:18.380938
MetadataModified	2025-01-29T16:13:25.746387
MetadataPublished	2024-11-08

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	Temperature : 300.0 K K Puls programme : zgpg30 Number of scans : 1024 Title : SVS-CC03049 Date : 20240305 Start time : 2.24 h Instrument : spect Label : SVS-2867 ID : 297901 Solvent : MeOD

Data-Source Molecule ID	Data-Source
14868440	PubChem: Thomson Pharma
SCHEMBL40612	SureChEMBL
1321-07-9	ACToR
88-67-5	ACToR
7Q00V80J7Q	FDA SRS
6941	PubChem
OIBZAC	CCDC
10024833	NMRShiftDB
MCULE-5987010449	Mcule
HMDB0245179	Human Metabolome Database
J38.418F	Nikkaji
CB1126640	ChemicalBook
94524	Brenda
20944	Brenda
ZINC000000090931	ZINC
DTXSID6058976	EPA CompTox Dashboard
CHEMBL112424	ChEMBL
287979	ChEBI
506472	eMolecules
The data in this table is sourced from UniChem at EBI.