Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Info

InChI	InChI=1S/C8H6O3/c9-5-2-1-3-7-8(5)6(10)4-11-7/h1-3,9H,4H2
SMILES	O=C1COc2c1c(O)ccc2
InChI Key	ILIRETRCSDBASX-UHFFFAOYSA-N
Exact Mass	150.131 g/mol

Data and Resources

• 13C nuclear magnetic resonance spectroscopy (13C NMR)HTML
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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/ILIRETRCSDBASX-UHFFFAOYSA-N/CHMO0000595
License URL
Source	https://www.chemotion-repository.net/inchikey/ILIRETRCSDBASX-UHFFFAOYSA-N/CHMO0000595
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T04:34:37.090385
MetadataModified	2024-09-23T09:26:39.960675
MetadataPublished	2024-08-30

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-V4169(2-7) Date : 20240319 Start time : 18.38 h Instrument : spect Label : SG-3609 ID : 302086 Solvent : DMSO

Data-Source Molecule ID	Data-Source
SCHEMBL1137861	SureChEMBL
17390614	PubChem: Thomson Pharma
11949510	PubChem
J2.696.324I	Nikkaji
ZINC000036520054	ZINC
The data in this table is sourced from UniChem at EBI.