Dataset

heteronuclear single quantum coherence (HSQC)

Chemical Info

InChI	InChI=1S/C8H7IO3/c1-11-9-7-5-3-2-4-6(7)8(10)12-9/h2-5H,1H3
SMILES	CO[I]1OC(=O)c2c1cccc2
InChI Key	LUERUKOXOOMVNM-UHFFFAOYSA-N
Exact Mass	278.044 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/LUERUKOXOOMVNM-UHFFFAOYSA-N/CHMO0000604
License URL
Source	https://www.chemotion-repository.net/inchikey/LUERUKOXOOMVNM-UHFFFAOYSA-N/CHMO0000604
Version
Author	Tilman Hans Köhler
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T03:37:15.839305
MetadataModified	2024-09-23T09:24:04.188555
MetadataPublished	2024-05-21

Field	Value
Measurement Technique	heteronuclear single quantum coherence
Measurement Variables	temperature : 298.0 K PULPROG : hsqcedetgpsisp2.3 number of scans : 4 scans title : Jan19-2024 date : 20240121 starting time : 3.46 h instrument : Avance NEO label : KT-667 id : 291534 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
36096094	eMolecules
13741469	PubChem
SCHEMBL12211388	SureChEMBL
J2.478.627G	Nikkaji
MXBIOX	CCDC
The data in this table is sourced from UniChem at EBI.