Dataset

8_NMR_DMSO-d6-1.c13

Chemical Info

InChI	InChI=1S/C20H18O6/c1-20(2,24)16-7-12-15(26-16)8-14(22)17-18(23)13(9-25-19(12)17)10-3-5-11(21)6-4-10/h3-6,8-9,16,21-22,24H,7H2,1-2H3
SMILES	CC(C)(O)C1CC2=C3OC=C(C4=CC=C(O)C=C4)C(=O)C3=C(O)C=C2O1
InChI Key	GAYGJVDTHPROFS-UHFFFAOYSA-N
Molecular Formula	C20H18O6
Exact Mass	354.400 g/mol

Data and Resources

• 8_NMR_DMSO-d6-1.c13HTML
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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p55.s280.d1642
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D1642
Version
Author	Çiçek SS, Galarza Pérez M, Wenzel-Storjohann A, Bezerra RM, Segovia JFO, Girreser U, Kanzaki I, Tasdemir D.
Maintainer
Language	english
MetadataCreated	2024-04-22T16:09:06.404488
MetadataModified	2024-09-23T09:31:58.589422
MetadataPublished	2024-01-16 10:27:41

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	NMR solvent : DMSO acquisition nucleus : ['13C'] NMR spectrum by dimensionality : 1 NMR probe : Z116098_0775 (PA BBO 400S1 BBF-H-D-05 Z SP) Temperature : 294.9201 K magnetic field strength : 9.400385753004025 Tesla number of scans : 1400 scans nuclear magnetic resonance pulse sequence : udeft Spectral Width : 238.773764433498 number of data points : 5 points relaxation time measurement : 2 seconds

Data-Source Molecule ID	Data-Source
50543570	BindingDB
CHEMBL4644455	ChEMBL
J3.326.800I	Nikkaji
102366569	PubChem
The data in this table is sourced from UniChem at EBI.