Dataset

4_NMR_Methanol-d4-1.c13

Chemical Info

InChI	InChI=1S/C20H20O6/c1-20(2,25)8-7-13-15(22)9-16(23)17-18(24)14(10-26-19(13)17)11-3-5-12(21)6-4-11/h3-6,9-10,21-23,25H,7-8H2,1-2H3
SMILES	CC(C)(O)CCC1=C2OC=C(C3=CC=C(O)C=C3)C(=O)C2=C(O)C=C1O
InChI Key	ZKEHDQGXEYXKFI-UHFFFAOYSA-N
Molecular Formula	C20H20O6
Exact Mass	356.400 g/mol

Data and Resources

• 4_NMR_Methanol-d4-1.c13HTML
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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p55.s283.d1657
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D1657
Version
Author	Çiçek SS, Galarza Pérez M, Wenzel-Storjohann A, Bezerra RM, Segovia JFO, Girreser U, Kanzaki I, Tasdemir D.
Maintainer
Language	english
MetadataCreated	2024-04-22T16:13:16.557431
MetadataModified	2024-09-23T09:32:23.111405
MetadataPublished	2024-01-16 10:27:41

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	NMR solvent : MeOD 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 : 9 points relaxation time measurement : 2 seconds

Data-Source Molecule ID	Data-Source
70019883	NMRShiftDB
5378202	PubChem
ZINC000014819522	ZINC
The data in this table is sourced from UniChem at EBI.