Dataset

Shermilamine B free base DMSO-d6[4]

This dataset contains NMR spectra obtained for the sample -Shermilamine B 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: 128 NMR Pulse Sequence: zg30 Spectral Width: 20.0254428533683 Number of Data Points: 32768 Relaxation Delay: 0.1 Observed Frequency: 400.13200065 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: 360 NMR Pulse Sequence: impact-hmbc.ms Spectral Width: 20.0254428533683,209.66356186014 Number of Data Points: 2048,256 Relaxation Delay: 0.2 Observed Frequency: 400.13200065,100.62333305 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: 25000 NMR Pulse Sequence: zgpg Spectral Width: 238.894067598854 Number of Data Points: 65536 Relaxation Delay: 0.6315409 Observed Frequency: 100.62393671

Chemical Information

InChI	InChI=1S/C21H18N4O2S/c1-11(26)22-8-7-14-18-17-13(12-4-2-3-5-15(12)24-18)6-9-23-19(17)20-21(14)28-10-16(27)25-20/h2-6,9,24H,7-8,10H2,1H3,(H,22,26)(H,25,27)
SMILES	CC(=O)NCCC1=C2NC3=CC=CC=C3C3=C2C(=NC=C3)C2=C1SCC(=O)N2
InChI Key	IHFPKDUIXNIBMM-UHFFFAOYSA-N

Data and Resources

Shermilamine B free base DMSO-d6[4]HTML

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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p149.s1492.d6557
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D6557
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 multiple bond 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 K magnetic field strength : 9.397691291560301 Tesla number of scans : 360 scans nuclear magnetic resonance pulse sequence : impact-hmbc.ms Spectral Width : [20.0254428533683, 209.66356186014] number of data points : [2048, 256] points relaxation time measurement : 0.2 seconds

Data-Source Molecule ID	Data-Source
CHEMBL127873	ChEMBL
J346.559D	Nikkaji
9908435	PubChem
14878541	PubChem: Thomson Pharma
70058589	NMRShiftDB
ZINC000000835020	ZINC
SCHEMBL9222913	SureChEMBL
The data in this table is sourced from UniChem at EBI.