Dataset

rosmarinic acid[4]

This dataset contains NMR spectra obtained for the sample containing rosmarinic acid

Chemical Information

molecular Image

InChI	InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m0/s1
SMILES	O=C(/C=C/C1=CC=C(O)C(O)=C1)O[C@H](CC1=CC=C(O)C(O)=C1)C(=O)O
InChI Key	DOUMFZQKYFQNTF-GIZXNFQBSA-N
Exact Mass	360.300 g/mol

Data and Resources

rosmarinic acid[4]HTML

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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p38.s1285.d5575
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D5575
Version
Author	Ying Ying Gao, Hans‐Ullrich Siehl, Heike Petzold, Dieter Sicker, Klaus‐Peter Zeller, Stefan Berger
Maintainer
Language	english
MetadataPublished	2025-08-28T09:36:22.000000Z
Related Molecule

Field	Value
Measurement Technique
Measurement Variables	NMR solvent : acquisition nucleus : NMR spectrum by dimensionality : NMR probe : Temperature : K magnetic field strength : Tesla number of scans : scans nuclear magnetic resonance pulse sequence : Spectral Width : number of data points : points relaxation time measurement : seconds

Data-Source Molecule ID	Data-Source
50372	ChEBI
MTBLC50372	Metabolights
ZINC000000901160	ZINC
J1.976.932A	Nikkaji
16208539	PubChem: Thomson Pharma
60025149	NMRShiftDB
639655	PubChem
SCHEMBL15263386	SureChEMBL
CHEMBL3098862	ChEMBL
DTXSID20897055	EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.