Dataset

Kuanoniamine D TFA salt CD3OD[2]

This dataset contains NMR spectra obtained for the sample -Kuanoniamine D TFA salt CD3OD Nucleus: 1H,1H NMR Solvent: MeOD NMR Probe: Z119470_0144 (PA BBO 500S1 BBF-H-D-05 Z SP) NMR Pulse Sequence: cosy Temperature: 298.0016 Observed Frequency: 500.19,500.19 Magnetic Field Strength: 11.74775999581523 Number of Scans: 4 NMR Pulse Sequence: cosygpppqf Spectral Width: 13.987162025646,13.9806412041889 Number of Data Points: 2048,256 Relaxation Delay: 1.4 Observed Frequency: 500.192150765714,500.192150765714 Nucleus: 1H,13C NMR Solvent: MeOD NMR Probe: Z119470_0144 (PA BBO 500S1 BBF-H-D-05 Z SP) NMR Pulse Sequence: hsqc Temperature: 298.0465 Observed Frequency: 500.19,125.772875538 Magnetic Field Strength: 11.74775999581523 Number of Scans: 16 NMR Pulse Sequence: hsqcedetgpsisp.2 Spectral Width: 13.987162025646,179.867068129899 Number of Data Points: 2048,128 Relaxation Delay: 1 Observed Frequency: 500.192150765714,125.784195096798 Nucleus: 1H,13C NMR Solvent: MeOD NMR Probe: Z119470_0144 (PA BBO 500S1 BBF-H-D-05 Z SP) NMR Pulse Sequence: hmbc Temperature: 297.9961 Observed Frequency: 500.19,125.772875538 Magnetic Field Strength: 11.74775999581523 Number of Scans: 160 NMR Pulse Sequence: impact-hmbc.ms Spectral Width: 9.00553735553687,179.865269621269 Number of Data Points: 2048,512 Relaxation Delay: 0.2 Observed Frequency: 500.192751045,125.785452838 Nucleus: 13C NMR Solvent: MeOD NMR Probe: Z119470_0144 (PA BBO 500S1 BBF-H-D-05 Z SP) NMR Pulse Sequence: dept Temperature: 298.0019 Observed Frequency: 125.772875538 Magnetic Field Strength: 11.745970741336363 Number of Scans: 6000 NMR Pulse Sequence: dept135 Spectral Width: 236.606113886298 Number of Data Points: 65536 Relaxation Delay: 1.7 Observed Frequency: 125.786710550544 Nucleus: 13C NMR Solvent: MeOD 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: 24000 NMR Pulse Sequence: zgpg Spectral Width: 238.894067598854 Number of Data Points: 65536 Relaxation Delay: 0.6315409 Observed Frequency: 100.62393671 Nucleus: 1H NMR Solvent: MeOD NMR Probe: Z119470_0144 (PA BBO 500S1 BBF-H-D-05 Z SP) NMR Pulse Sequence: 1d Temperature: 297.9975 Observed Frequency: 500.19 Magnetic Field Strength: 11.74775999581523 Number of Scans: 16 NMR Pulse Sequence: zg30 Spectral Width: 20.4003233897858 Number of Data Points: 32768 Relaxation Delay: 0.1 Observed Frequency: 500.192150765714 Nucleus: 1H,13C NMR Solvent: MeOD NMR Probe: Z119470_0144 (PA BBO 500S1 BBF-H-D-05 Z SP) NMR Pulse Sequence: hmbc Temperature: 298.0017 Observed Frequency: 500.19,125.772875538 Magnetic Field Strength: 11.74775999581523 Number of Scans: 256 NMR Pulse Sequence: impact-hmbc.ms Spectral Width: 9.00553735553687,179.865269621269 Number of Data Points: 2048,256 Relaxation Delay: 0.2 Observed Frequency: 500.192751045,125.785452838 Nucleus: 1H,13C NMR Solvent: MeOD NMR Probe: Z119470_0144 (PA BBO 500S1 BBF-H-D-05 Z SP) NMR Pulse Sequence: hmbc Temperature: 297.9991 Observed Frequency: 500.19,125.772875538 Magnetic Field Strength: 11.74775999581523 Number of Scans: 256 NMR Pulse Sequence: impact-hmbc.ms Spectral Width: 9.00553735553687,179.865269621269 Number of Data Points: 2048,256 Relaxation Delay: 0.2 Observed Frequency: 500.192751045,125.785452838

Chemical Information

InChI	InChI=1S/C20H16N4OS.C2HF3O2/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;3-2(4,5)1(6)7/h2-6,9-10,24H,7-8H2,1H3,(H,21,25);(H,6,7)
SMILES	CC(=O)NCCC1=C2SC=NC2=C2N=CC=C3C4=CC=CC=C4NC1=C32.O=C(O)C(F)(F)F
InChI Key	ZCWUMDRGZUOMDY-UHFFFAOYSA-N

Data and Resources

Kuanoniamine D TFA salt CD3OD[2]HTML

Go to source

Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p149.s1496.d6572
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D6572
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	13C nuclear magnetic resonance spectroscopy
Measurement Variables	NMR solvent : MeOD acquisition nucleus : ['13C'] NMR spectrum by dimensionality : 1 NMR probe : 5 mm PABBO BB/19F-1H/D Z-GRD Z104450/0124 Temperature : 300 K magnetic field strength : 9.39626001094152 Tesla number of scans : 24000 scans nuclear magnetic resonance pulse sequence : zgpg Spectral Width : 238.894067598854 number of data points : 65536 points relaxation time measurement : 0.6315409 seconds

Data-Source Molecule ID	Data-Source
No additional information available for this Dataset.