Dataset

6_NMR_Methanol-d4-1.hmbc

Chemical Info

InChI	InChI=1S/C21H22O7/c1-21(2,26)7-6-12-15(23)9-16(24)18-19(25)13(10-28-20(12)18)11-4-5-14(22)17(8-11)27-3/h4-5,8-10,22-24,26H,6-7H2,1-3H3
SMILES	COC1=CC(C2=COC3=C(CCC(C)(C)O)C(O)=CC(O)=C3C2=O)=CC=C1O
InChI Key	IZTSLCVJWHBOGH-UHFFFAOYSA-N
Molecular Formula	C21H22O7
Exact Mass	386.400 g/mol

Data and Resources

• 6_NMR_Methanol-d4-1.hmbcHTML
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Metadata Information

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Field	Value
DOI	10.57992/nmrxiv.p55.s278.d1635
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D1635
Version
Author	Çiçek SS, Galarza Pérez M, Wenzel-Storjohann A, Bezerra RM, Segovia JFO, Girreser U, Kanzaki I, Tasdemir D.
Maintainer
Language	english
MetadataCreated	2024-04-22T16:17:33.041350
MetadataModified	2024-09-23T09:32:56.626548
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 : [9.53407368074272, 219.759680981781] number of data points : 7 points relaxation time measurement : 2 seconds

Data-Source Molecule ID	Data-Source
CHEMBL5180194	ChEMBL
168275539	PubChem
The data in this table is sourced from UniChem at EBI.