Dataset

1_NMR_DMSO-d6-1.hmbc

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.s289.d1686
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1686
Version
Author Çiçek SS, Galarza Pérez M, Wenzel-Storjohann A, Bezerra RM, Segovia JFO, Girreser U, Kanzaki I, Tasdemir D.
Maintainer
Language english
MetadataCreated 2024-04-22T16:24:49.932667
MetadataModified 2024-09-23T09:33:39.492616
MetadataPublished 2024-01-16 10:27:41
Field Value
Measurement Technique heteronuclear multiple bond coherence
Measurement Variables
NMR solvent : DMSO

acquisition nucleus : ['1H', '13C']

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 : 2 scans

nuclear magnetic resonance pulse sequence : hmbcetgpl3nd

Spectral Width : [14.5227999254659, 219.759680981781]

number of data points : 11 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.