Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Info

InChI	InChI=1S/C16H16O9/c1-8(17)22-7-13(21)12-5-14(23-9(2)18)16(25-11(4)20)15(6-12)24-10(3)19/h5-6H,7H2,1-4H3
SMILES	CC(=O)OCC(=O)c1cc(OC(=O)C)c(c(c1)OC(=O)C)OC(=O)C
InChI Key	YBPOUYKRSJRDEC-UHFFFAOYSA-N
Molecular Formula	C16H16O9
Exact Mass	352.293 g/mol

Data and Resources

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/YBPOUYKRSJRDEC-UHFFFAOYSA-N/NMR/13C/CDCl3/100.1
License URL
Source	https://www.chemotion-repository.net/inchikey/YBPOUYKRSJRDEC-UHFFFAOYSA-N/NMR/13C/CDCl3/100.1
Version
Author	Frederic Witkind Hirth
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-06T21:22:28.877510
MetadataModified	2024-09-07T13:48:56.489818
MetadataPublished	2014-08-26

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables

Data-Source Molecule ID	Data-Source
85117-87-9	ACToR
CB0909150	ChemicalBook
J309.737D	Nikkaji
97308	PubChem
ZINC000001704822	ZINC
DTXSID50234232	EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.