Dataset

Compound_12[Compound_12_roesy.jdx]

Chemical Information

molecular Image

InChI	InChI=1S/C28H24O14/c29-9-19-23(37)24(38)27(42-28(39)11-5-16(34)22(36)17(35)6-11)26(41-19)21-14(32)7-13(31)20-15(33)8-18(40-25(20)21)10-1-3-12(30)4-2-10/h1-8,19,23-24,26-27,29-32,34-38H,9H2/t19-,23-,24+,26+,27-/m1/s1
SMILES	O=C(O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1C1=C2OC(C3=CC=C(O)C=C3)=CC(=O)C2=C(O)C=C1O)C1=CC(O)=C(O)C(O)=C1
InChI Key	JIWNHMGTDGWOEF-OQHNQDISSA-N

Data and Resources

Compound_12[Compound_12_roesy.jdx]HTML

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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p154.s1545.d6818
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D6818
Version
Author	Lisa Vuadens, Robin Huber, Laurence Marcourt, Luis-Manuel Quiros-Guerrero, Olivier Auguste Kirchhoffer, Arnaud Gaudry, Renata Campos Nogueira, Elhadji Assane Diop, Sidi Mohamed Seck, Jean-Luc Wolfender and Emerson Ferreira Queiroz
Maintainer
Language	english
MetadataPublished	2025-10-14T16:12:30.000000Z
Related Molecule

Field	Value
Measurement Technique	rotating frame Overhauser effect spectroscopy
Measurement Variables	NMR solvent : DMSO acquisition nucleus : ['1H', '1H'] NMR spectrum by dimensionality : 2 NMR probe : Temperature : K magnetic field strength : Tesla number of scans : scans nuclear magnetic resonance pulse sequence : roesyphpr.2 Spectral Width : number of data points : points relaxation time measurement : seconds

Data-Source Molecule ID	Data-Source
60024650	NMRShiftDB
36000911	eMolecules
16928960	PubChem: Thomson Pharma
11813924	PubChem
LMPK12110277	LipidMaps
ZINC000033861438	ZINC
MCULE-6314892707	Mcule
J1.758.235F	Nikkaji
The data in this table is sourced from UniChem at EBI.