Dataset

Shermilamine B TFA salt CD3OD[1]

This dataset contains NMR spectra obtained for the sample -Shermilamine B TFA salt CD3OD Nucleus: 1H NMR Solvent: MeOD NMR Probe: Z119470_0144 (PA BBO 500S1 BBF-H-D-05 Z SP) NMR Pulse Sequence: 1d Temperature: 297.9946 Observed Frequency: 500.19 Magnetic Field Strength: 11.74775999581523 Number of Scans: 16 NMR Pulse Sequence: zg30 Spectral Width: 19.9923029253884 Number of Data Points: 32768 Relaxation Delay: 0.1 Observed Frequency: 500.19250095 Nucleus: 1H,1H NMR Solvent: MeOD NMR Probe: Z119470_0144 (PA BBO 500S1 BBF-H-D-05 Z SP) NMR Pulse Sequence: cosy Temperature: 298.0015 Observed Frequency: 500.19,500.19 Magnetic Field Strength: 11.74775999581523 Number of Scans: 4 NMR Pulse Sequence: cosygpppqf Spectral Width: 19.9923029253883,19.9923029253884 Number of Data Points: 2048,256 Relaxation Delay: 1.4 Observed Frequency: 500.19250095,500.19250095 Nucleus: 1H,13C NMR Solvent: MeOD NMR Probe: Z119470_0144 (PA BBO 500S1 BBF-H-D-05 Z SP) NMR Pulse Sequence: hsqc Temperature: 298.1086 Observed Frequency: 500.19,125.772875538 Magnetic Field Strength: 11.74775999581523 Number of Scans: 10 NMR Pulse Sequence: hsqcedetgpsisp.2 Spectral Width: 19.9923029253883,179.867070071553 Number of Data Points: 2048,256 Relaxation Delay: 1 Observed Frequency: 500.19250095,125.784193738965 Nucleus: 13C NMR Solvent: MeOD NMR Probe: Z119470_0144 (PA BBO 500S1 BBF-H-D-05 Z SP) NMR Pulse Sequence: 1d Temperature: 297.9981 Observed Frequency: 125.772875538 Magnetic Field Strength: 11.745970741336363 Number of Scans: 10000 NMR Pulse Sequence: zgpg Spectral Width: 200.758712106674 Number of Data Points: 65536 Relaxation Delay: 0.3703998 Observed Frequency: 125.785451538 Nucleus: 1H,13C NMR Solvent: MeOD NMR Probe: Z119470_0144 (PA BBO 500S1 BBF-H-D-05 Z SP) NMR Pulse Sequence: hmbc Temperature: 297.9926 Observed Frequency: 500.19,125.772875538 Magnetic Field Strength: 11.74775999581523 Number of Scans: 220 NMR Pulse Sequence: impact-hmbc.ms Spectral Width: 19.9923029253883,190.193415193386 Number of Data Points: 2048,256 Relaxation Delay: 0.2 Observed Frequency: 500.19250095,125.784822527907

Chemical Information

molecular Image
InChI InChI=1S/C21H18N4O2S.C2HF3O2/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;3-2(4,5)1(6)7/h2-6,9,24H,7-8,10H2,1H3,(H,22,26)(H,25,27);(H,6,7)
SMILES CC(=O)NCCC1=C2NC3=CC=CC=C3C3=C2C(=NC=C3)C2=C1SCC(=O)N2.O=C(O)C(F)(F)F
InChI Key IWTVDHFFJPFKLR-UHFFFAOYSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p149.s1495.d6563
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D6563
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 1H nuclear magnetic resonance spectroscopy
Measurement Variables
NMR solvent : MeOD

acquisition nucleus : ['1H']

NMR spectrum by dimensionality : 1

NMR probe : Z119470_0144 (PA BBO 500S1 BBF-H-D-05 Z SP)

Temperature : 297.9946 K

magnetic field strength : 11.74775999581523 Tesla

number of scans : 16 scans

nuclear magnetic resonance pulse sequence : zg30

Spectral Width : 19.9923029253884

number of data points : 32768 points

relaxation time measurement : 0.1 seconds

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