1H nuclear magnetic resonance spectroscopy (1H NMR)

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The Chemotion Repository contains various analytical data of molecules like NMR, MS, IR or UV Spectra. Chemotion (as of May 2022) contains 9719 analytical datasets (3930 NMR,...

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Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)\n\n

Chemical Info

molecular Image

InChI	InChI=1S/C12H16O4/c1-3-16-12(14)7-5-9-4-6-11(15-2)10(13)8-9/h4,6,8,13H,3,5,7H2,1-2H3
SMILES	CCOC(=O)CCc1ccc(c(c1)O)OC
InChI Key	DMZVLBDGNZXVKA-UHFFFAOYSA-N
Molecular Formula	C12H16O4
Exact Mass	224.253 g/mol

Data and Resources

1H nuclear magnetic resonance spectroscopy (1H NMR)HTML
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Metadata Information

Field	Value
DOI	10.14272/DMZVLBDGNZXVKA-UHFFFAOYSA-N/NMR/1H/CDCl3/400
License URL
Source	https://www.chemotion-repository.net/inchikey/DMZVLBDGNZXVKA-UHFFFAOYSA-N/NMR/1H/CDCl3/400
Version
Author	Nicole Jung
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-06T23:49:07.510955
MetadataModified	2024-09-07T13:09:47.961768
MetadataPublished	2014-05-27

Field	Value
Measurement Technique	1H nuclear magnetic resonance spectroscopy
Measurement Variables

Data-Source Molecule ID	Data-Source
SCHEMBL491225	SureChEMBL
10867928	PubChem
15912507	PubChem: Thomson Pharma
J1.205.350I	Nikkaji
The data in this table is sourced from UniChem at EBI.