Dataset

1_NMR_Methanol-d4-1.cosy

Chemical Info

molecular Image
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

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p55.s290.d1689
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1689
Version
Author Çiçek SS, Galarza Pérez M, Wenzel-Storjohann A, Bezerra RM, Segovia JFO, Girreser U, Kanzaki I, Tasdemir D.
Maintainer
Language english
MetadataCreated 2024-04-22T16:09:39.405425
MetadataModified 2024-09-23T09:32:01.445014
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 : [8.55454580584518, 8.55454580584518]

number of data points : 13 points

relaxation time measurement : 1.328787 seconds

Data-Source Molecule ID Data-Source
CB7246036 ChemicalBook
5317480 PubChem
MolPort-001-740-595 MolPort
HMDB0038902 Human Metabolome Database
ZINC000014819517 ZINC
HY-N3354 MedChemExpress
LMPK12050196 LipidMaps
CHEMBL3616491 ChEMBL
J397.729C Nikkaji
60024731 NMRShiftDB
14952013 PubChem: Thomson Pharma
185842 ChEBI
SCHEMBL757741 SureChEMBL
PD166546 ProbesDrugs
The data in this table is sourced from UniChem at EBI.