Dataset

heteronuclear multiple bond coherence (HMBC)

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

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/ILIRETRCSDBASX-UHFFFAOYSA-N/CHMO0000601
License URL
Source	https://www.chemotion-repository.net/inchikey/ILIRETRCSDBASX-UHFFFAOYSA-N/CHMO0000601
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T04:34:46.775893
MetadataModified	2024-09-23T09:26:49.928603
MetadataPublished	2024-08-30

Field	Value
Measurement Technique	heteronuclear multiple bond coherence
Measurement Variables	temperature : 300.0 K PULPROG : hmbcgpndqf number of scans : 8 scans title : SG-V4169(2-7) date : 20240319 starting time : 19.47 h instrument : spect label : SG-3609 id : 302086 Solvent : DMSO

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