Dataset

2_NMR_Methanol-d4-1.hmbc

Chemical Info

InChI	InChI=1S/C21H20O6/c1-11(2)4-6-13-16(23)9-17(24)19-20(25)14(10-27-21(13)19)12-5-7-15(22)18(8-12)26-3/h4-5,7-10,22-24H,6H2,1-3H3
SMILES	COC1=CC(C2=COC3=C(CC=C(C)C)C(O)=CC(O)=C3C2=O)=CC=C1O
InChI Key	OZVILOLUKCJYAQ-UHFFFAOYSA-N
Molecular Formula	C21H20O6
Exact Mass	368.400 g/mol

Data and Resources

• 2_NMR_Methanol-d4-1.hmbcHTML
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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p55.s281.d1650
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D1650
Version
Author	Çiçek SS, Galarza Pérez M, Wenzel-Storjohann A, Bezerra RM, Segovia JFO, Girreser U, Kanzaki I, Tasdemir D.
Maintainer
Language	english
MetadataCreated	2024-04-22T16:23:18.614277
MetadataModified	2025-02-03T15:56:01.555936
MetadataPublished	2024-01-16 10:27:41
Related Molecule

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 irradiation frequency : 400.33 MHz , 100.663058566 MHz magnetic field strength : 9.40238863211055 Tesla number of scans : 2 scans nuclear magnetic resonance pulse sequence : hmbcetgpl3nd Spectral Width : 8.49635146102404 , 219.759680981781 number of data points : 11 points relaxation time measurement : 2 seconds

Data-Source Molecule ID	Data-Source
60074229	NMRShiftDB
14258998	PubChem
CHEMBL5170827	ChEMBL
ZINC000014763017	ZINC
LMPK12050256	LipidMaps
The data in this table is sourced from UniChem at EBI.