Dataset

1_NMR_Methanol-d4-1.hmbc

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

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p55.s290.d1691
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D1691
Version
Author	Çiçek SS, Galarza Pérez M, Wenzel-Storjohann A, Bezerra RM, Segovia JFO, Girreser U, Kanzaki I, Tasdemir D.
Maintainer
Language	english
MetadataCreated	2024-04-22T16:09:24.982850
MetadataModified	2024-09-23T09:31:59.711657
MetadataPublished	2024-01-16 10:27:41

Field	Value
Measurement Technique	heteronuclear multiple bond coherence
Measurement Variables	NMR solvent : MeOD 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 : [8.55454580584518, 219.759680981781] number of data points : 9 points relaxation time measurement : 2 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.