Dataset

heteronuclear multiple bond coherence (HMBC)

Chemical Info

InChI	InChI=1S/C11H12O4/c1-7-4-10(14-8(2)12)6-11(5-7)15-9(3)13/h4-6H,1-3H3
SMILES	CC(=O)Oc1cc(OC(=O)C)cc(c1)C
InChI Key	KDOYCAADBINREP-UHFFFAOYSA-N
Exact Mass	208.211 g/mol

Data and Resources

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/KDOYCAADBINREP-UHFFFAOYSA-N/CHMO0000601.1
License URL
Source	https://www.chemotion-repository.net/inchikey/KDOYCAADBINREP-UHFFFAOYSA-N/CHMO0000601.1
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T02:14:52.741782
MetadataModified	2024-09-23T09:20:41.541944
MetadataPublished	2024-01-19

Field	Value
Measurement Technique	heteronuclear multiple bond coherence
Measurement Variables	temperature : 300.0 K PULPROG : hmbcgpndqf number of scans : 8 scans title : SG-V4013(18-26) date : 20231104 starting time : 1.21 h instrument : spect label : SG-3395 id : 281361 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
SCHEMBL1701666	SureChEMBL
13886888	PubChem
ZINC000014590465	ZINC
The data in this table is sourced from UniChem at EBI.