Dataset

8_NMR_DMSO-d6-1.hmbc

Chemical Info

InChI	InChI=1S/C20H18O6/c1-20(2,24)16-7-12-15(26-16)8-14(22)17-18(23)13(9-25-19(12)17)10-3-5-11(21)6-4-10/h3-6,8-9,16,21-22,24H,7H2,1-2H3
SMILES	CC(C)(O)C1CC2=C3OC=C(C4=CC=C(O)C=C4)C(=O)C3=C(O)C=C2O1
InChI Key	GAYGJVDTHPROFS-UHFFFAOYSA-N
Molecular Formula	C20H18O6
Exact Mass	354.400 g/mol

Data and Resources

• 8_NMR_DMSO-d6-1.hmbcHTML
  Explore

  • More information
  • Go to resource

• heteronuclear-multi...

Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p55.s280.d1645
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D1645
Version
Author	Çiçek SS, Galarza Pérez M, Wenzel-Storjohann A, Bezerra RM, Segovia JFO, Girreser U, Kanzaki I, Tasdemir D.
Maintainer
Language	english
MetadataCreated	2024-04-22T16:17:49.438435
MetadataModified	2024-09-23T09:32:58.654316
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 : [15.0477182791451, 219.759680981781] number of data points : 7 points relaxation time measurement : 2 seconds

Data-Source Molecule ID	Data-Source
50543570	BindingDB
CHEMBL4644455	ChEMBL
J3.326.800I	Nikkaji
102366569	PubChem
The data in this table is sourced from UniChem at EBI.