Dataset

1_NMR_Methanol-d4-1.c13

Chemical Info

InChI	InChI=1S/C20H18O5/c1-11(2)3-8-14-16(22)9-17(23)18-19(24)15(10-25-20(14)18)12-4-6-13(21)7-5-12/h3-7,9-10,21-23H,8H2,1-2H3
SMILES	CC(C)=CCC1=C2OC=C(C3=CC=C(O)C=C3)C(=O)C2=C(O)C=C1O
InChI Key	YGCCASGFIOIXIN-UHFFFAOYSA-N
Molecular Formula	C20H18O5
Exact Mass	338.400 g/mol

Data and Resources

• 1_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.s290.d1688
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D1688
Version
Author	Çiçek SS, Galarza Pérez M, Wenzel-Storjohann A, Bezerra RM, Segovia JFO, Girreser U, Kanzaki I, Tasdemir D.
Maintainer
Language	english
MetadataCreated	2024-04-22T16:09:30.103383
MetadataModified	2024-09-23T09:32:03.162018
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 : 96 points relaxation time measurement : 2 seconds

Data-Source Molecule ID	Data-Source
CB7246036	ChemicalBook
5317480	PubChem
HMDB0038902	Human Metabolome Database
ZINC000014819517	ZINC
HY-N3354	MedChemExpress
CHEMBL3616491	ChEMBL
LMPK12050196	LipidMaps
J397.729C	Nikkaji
SCHEMBL757741	SureChEMBL
185842	ChEBI
PD166546	ProbesDrugs
60024731	NMRShiftDB
14952013	PubChem: Thomson Pharma
The data in this table is sourced from UniChem at EBI.