Dataset

Kuanoniamine D free base DMSO-d6[5]

This dataset contains NMR spectra obtained for the sample -Kuanoniamine D free base DMSO-d6 Nucleus: 1H NMR Solvent: DMSO NMR Probe: 5 mm PABBO BB/19F-1H/D Z-GRD Z104450/0124 NMR Pulse Sequence: 1d Temperature: 300 Observed Frequency: 400.13 Magnetic Field Strength: 9.397691291560301 Number of Scans: 64 NMR Pulse Sequence: zg30 Spectral Width: 20.0254428533683 Number of Data Points: 32768 Relaxation Delay: 0.1 Observed Frequency: 400.13200065 Nucleus: 13C NMR Solvent: DMSO NMR Probe: 5 mm PABBO BB/19F-1H/D Z-GRD Z104450/0124 NMR Pulse Sequence: 1d Temperature: 300 Observed Frequency: 100.612769 Magnetic Field Strength: 9.39626001094152 Number of Scans: 29000 NMR Pulse Sequence: zgpg Spectral Width: 208.782622524592 Number of Data Points: 65536 Relaxation Delay: 0.4490797 Observed Frequency: 100.62333305 Nucleus: 1H,1H NMR Solvent: DMSO NMR Probe: 5 mm PABBO BB/19F-1H/D Z-GRD Z104450/0124 NMR Pulse Sequence: cosy Temperature: 300 Observed Frequency: 400.13,400.13 Magnetic Field Strength: 9.397691291560301 Number of Scans: 4 NMR Pulse Sequence: cosygpppqf Spectral Width: 20.0254428533683,20.0254428533683 Number of Data Points: 2048,256 Relaxation Delay: 1.4 Observed Frequency: 400.13200065,400.13200065 Nucleus: 1H,13C NMR Solvent: DMSO NMR Probe: 5 mm PABBO BB/19F-1H/D Z-GRD Z104450/0124 NMR Pulse Sequence: hsqc Temperature: 300.1 Observed Frequency: 400.13,100.612769 Magnetic Field Strength: 9.397691291560301 Number of Scans: 8 NMR Pulse Sequence: hsqcedetgpsisp.mw Spectral Width: 20.0254428533683,209.663561860139 Number of Data Points: 2048,256 Relaxation Delay: 1 Observed Frequency: 400.13200065,100.62333305 Nucleus: 1H,13C NMR Solvent: DMSO NMR Probe: 5 mm PABBO BB/19F-1H/D Z-GRD Z104450/0124 NMR Pulse Sequence: hmbc Temperature: 300 Observed Frequency: 400.13,100.612769 Magnetic Field Strength: 9.397691291560301 Number of Scans: 470 NMR Pulse Sequence: impact-hmbc.ms Spectral Width: 20.0254428533683,209.66356186014 Number of Data Points: 2048,204 Relaxation Delay: 0.2 Observed Frequency: 400.13200065,100.62333305

Chemical Information

InChI	InChI=1S/C20H16N4OS/c1-11(25)21-8-7-14-17-16-13(12-4-2-3-5-15(12)24-17)6-9-22-18(16)19-20(14)26-10-23-19/h2-6,9-10,24H,7-8H2,1H3,(H,21,25)
SMILES	CC(=O)NCCC1=C2SC=NC2=C2N=CC=C3C4=CC=CC=C4NC1=C32
InChI Key	GUSIRVISUKPQFL-UHFFFAOYSA-N

Data and Resources

Kuanoniamine D free base DMSO-d6[5]HTML

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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p149.s1491.d6552
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D6552
Version
Author	Qiqi Wang, Melissa M. Cadelis, Brent R. Copp
Maintainer
Language	english
MetadataPublished	2025-10-14T21:24:39.000000Z
Related Molecule

Field	Value
Measurement Technique	heteronuclear single quantum coherence
Measurement Variables	NMR solvent : DMSO acquisition nucleus : ['1H', '13C'] NMR spectrum by dimensionality : 2 NMR probe : 5 mm PABBO BB/19F-1H/D Z-GRD Z104450/0124 Temperature : 300.1 K magnetic field strength : 9.397691291560301 Tesla number of scans : 8 scans nuclear magnetic resonance pulse sequence : hsqcedetgpsisp.mw Spectral Width : [20.0254428533683, 209.663561860139] number of data points : [2048, 256] points relaxation time measurement : 1 seconds

Data-Source Molecule ID	Data-Source
10067080	PubChem
ZINC000013432826	ZINC
15052229	PubChem: Thomson Pharma
70058586	NMRShiftDB
CHEMBL127872	ChEMBL
J346.563B	Nikkaji
50030271	BindingDB
The data in this table is sourced from UniChem at EBI.