Dataset

Fraxin.apt

Chemical Info

InChI	InChI=1S/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)15(11(7)20)26-16-13(22)12(21)10(19)8(5-17)24-16/h2-4,8,10,12-13,16-17,19-22H,5H2,1H3/t8-,10-,12-,13+,16-/m1/s1
SMILES	COC1=C(O)C(O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)=C2OC(=O)C=CC2=C1
InChI Key	CRSFLLTWRCYNNX-BKQKJWSFSA-N
Molecular Formula	C16H18O10
Exact Mass	370.310 g/mol

Data and Resources

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p40.s232.d1338
License URL	https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source	https://nmrxiv.org/D1338
Version
Author	Philipp Drosky, Madlen Sander, Kazuhide Nakata, Hans‐Ullrich Siehl, Klaus‐Peter Zeller, Stefan Berger, Dieter Sicker
Maintainer
Language	english
MetadataCreated	2024-04-22T15:47:00.107325
MetadataModified	2024-09-23T09:29:24.819863
MetadataPublished	2023-12-21 16:23:13

Field	Value
Measurement Technique	a
Measurement Variables	NMR solvent : D2O acquisition nucleus : ['13C'] NMR spectrum by dimensionality : 1 NMR probe : 5 mm BBO BB-1H-D Z-GRD Z8248/080 Temperature : 298 K magnetic field strength : 9.391509674744551 Tesla number of scans : 8192 scans nuclear magnetic resonance pulse sequence : aptsp.ber Spectral Width : 209.756874538923 number of data points : 26 points relaxation time measurement : 2 seconds

Data-Source Molecule ID	Data-Source
25767091	PubChem
ZINC000013424931	ZINC
The data in this table is sourced from UniChem at EBI.