Dataset

5_NMR_Methanol-d4-1.cosy

Chemical Info

InChI	InChI=1S/C20H20O7/c1-20(2,26)6-5-11-14(22)8-16(24)17-18(25)12(9-27-19(11)17)10-3-4-13(21)15(23)7-10/h3-4,7-9,21-24,26H,5-6H2,1-2H3
SMILES	CC(C)(O)CCC1=C2OC=C(C3=CC=C(O)C(O)=C3)C(=O)C2=C(O)C=C1O
InChI Key	QATXOFGLOAQGRT-UHFFFAOYSA-N
Molecular Formula	C20H20O7
Exact Mass	372.400 g/mol

Data and Resources

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Metadata Information

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Field	Value
DOI	10.57992/nmrxiv.p55.s287.d1677
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D1677
Version
Author	Çiçek SS, Galarza Pérez M, Wenzel-Storjohann A, Bezerra RM, Segovia JFO, Girreser U, Kanzaki I, Tasdemir D.
Maintainer
Language	english
MetadataCreated	2024-04-22T16:17:01.142241
MetadataModified	2024-09-23T09:32:50.261978
MetadataPublished	2024-01-16 10:27:41

Field	Value
Measurement Technique	correlation spectroscopy
Measurement Variables	NMR solvent : MeOD acquisition nucleus : ['1H', '1H'] NMR spectrum by dimensionality : 2 NMR probe : Z116098_0775 (PA BBO 400S1 BBF-H-D-05 Z SP) Temperature : 294.9201 K magnetic field strength : 9.40238863211055 Tesla number of scans : 1 scans nuclear magnetic resonance pulse sequence : cosygpmfqf Spectral Width : [8.67335982810018, 8.67335982810017] number of data points : 7 points relaxation time measurement : 1.332883 seconds

Data-Source Molecule ID	Data-Source
167440510	PubChem
CHEMBL5177554	ChEMBL
The data in this table is sourced from UniChem at EBI.