Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Info

InChI	InChI=1S/C12H9IO/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9H
SMILES	Ic1ccccc1Oc1ccccc1
InChI Key	AOZLGVLVAJRLPS-UHFFFAOYSA-N
Molecular Formula	C12H9IO
Exact Mass	296.104 g/mol

Data and Resources

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/AOZLGVLVAJRLPS-UHFFFAOYSA-N/CHMO0000595.1
License URL
Source	https://www.chemotion-repository.net/inchikey/AOZLGVLVAJRLPS-UHFFFAOYSA-N/CHMO0000595.1
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2025-01-29T10:16:01.006798
MetadataModified	2025-01-29T16:09:07.573511
MetadataPublished	2024-10-16

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	Temperature : 300.0 K K Puls programme : zgpg30 Number of scans : 1024 Title : SG-V4307 (2-9) Date : 20240827 Start time : 18.09 h Instrument : spect Label : SG-3816 ID : 322411 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
J892.635B	Nikkaji
SCHEMBL1869607	SureChEMBL
DTXSID10512386	EPA CompTox Dashboard
CB7836138	ChemicalBook
12889355	PubChem
ZINC000021999358	ZINC
The data in this table is sourced from UniChem at EBI.