Dataset

Alpha-amanitin[1]

This dataset contains NMR spectra obtained for the sample -Alpha-amanitin Nucleus: 1H NMR Solvent: DMSO NMR Probe: Z810701_0059 (PA BBI 500S2 H-BB-D-05 Z) NMR Pulse Sequence: 1d Temperature: 342.9922 Observed Frequency: 500.19 Magnetic Field Strength: 11.74775999581523 Number of Scans: 32 NMR Pulse Sequence: zg30 Spectral Width: 19.9922629410624 Number of Data Points: 65536 Relaxation Delay: 2 Observed Frequency: 500.19350133 Nucleus: 1H,1H NMR Solvent: DMSO NMR Probe: Z810701_0059 (PA BBI 500S2 H-BB-D-05 Z) NMR Pulse Sequence: cosy Temperature: 342.9922 Observed Frequency: 500.19,500.19 Magnetic Field Strength: 11.74775999581523 Number of Scans: 16 NMR Pulse Sequence: cosygpppqf Spectral Width: 12.0145931088975,12.0001698278544 Number of Data Points: 4096,128 Relaxation Delay: 1 Observed Frequency: 500.19300114,500.19300114 Nucleus: 1H,13C NMR Solvent: DMSO NMR Probe: Z810701_0059 (PA BBI 500S2 H-BB-D-05 Z) NMR Pulse Sequence: hsqc Temperature: 343.0969 Observed Frequency: 500.19,125.772876 Magnetic Field Strength: 11.74775999581523 Number of Scans: 48 NMR Pulse Sequence: hsqcedetgpsisp2.4 Spectral Width: 12.0145931088975,190.194363209053 Number of Data Points: 2048,64 Relaxation Delay: 1 Observed Frequency: 500.19300114,125.78419555884 Nucleus: 1H,13C NMR Solvent: DMSO NMR Probe: Z810701_0059 (PA BBI 500S2 H-BB-D-05 Z) NMR Pulse Sequence: hsqc Temperature: 342.9922 Observed Frequency: 500.19,125.772876 Magnetic Field Strength: 11.74775999581523 Number of Scans: 64 NMR Pulse Sequence: hsqcdiedetgpsisp.2 Spectral Width: 12.0145931088975,190.194363209053 Number of Data Points: 2048,64 Relaxation Delay: 1 Observed Frequency: 500.19300114,125.78419555884 Nucleus: 1H,1H NMR Solvent: DMSO NMR Probe: Z810701_0059 (PA BBI 500S2 H-BB-D-05 Z) NMR Pulse Sequence: tocsy Temperature: 342.8876 Observed Frequency: 500.19,500.19 Magnetic Field Strength: 11.74775999581523 Number of Scans: 16 NMR Pulse Sequence: mlevph Spectral Width: 12.0145931088975,12.0001698278544 Number of Data Points: 2048,64 Relaxation Delay: 1.3 Observed Frequency: 500.19300114,500.19300114 Nucleus: 1H,1H NMR Solvent: DMSO NMR Probe: Z810701_0059 (PA BBI 500S2 H-BB-D-05 Z) NMR Pulse Sequence: roesy Temperature: 342.9922 Observed Frequency: 500.19,500.19 Magnetic Field Strength: 11.74775999581523 Number of Scans: 32 NMR Pulse Sequence: roesyphpp.2 Spectral Width: 12.0145931088975,12.0001698278544 Number of Data Points: 4096,256 Relaxation Delay: 1.3 Observed Frequency: 500.19300114,500.19300114 Nucleus: 1H,13C NMR Solvent: DMSO NMR Probe: Z810701_0059 (PA BBI 500S2 H-BB-D-05 Z) NMR Pulse Sequence: hmbc Temperature: 342.9922 Observed Frequency: 500.19,125.772876 Magnetic Field Strength: 11.74775999581523 Number of Scans: 200 NMR Pulse Sequence: hmbcctetgpl2nd Spectral Width: 12.0145931088975,219.615597660012 Number of Data Points: 2048,128 Relaxation Delay: 1 Observed Frequency: 500.19300114,125.78482442322 Nucleus: 13C NMR Solvent: DMSO NMR Probe: Z810701_0059 (PA BBI 500S2 H-BB-D-05 Z) NMR Pulse Sequence: 1d Temperature: 342.9922 Observed Frequency: 125.772876 Magnetic Field Strength: 11.745970784482695 Number of Scans: 8192 NMR Pulse Sequence: udeft-jfg Spectral Width: 236.606113010093 Number of Data Points: 21424 Relaxation Delay: 2 Observed Frequency: 125.78671101636

Chemical Information

InChI	InChI=1S/C39H55N9O13S/c1-4-18(2)32-37(59)41-12-29(52)43-26-17-62(61)39-23(22-7-5-6-8-24(22)45-39)11-25(34(56)40-13-30(53)46-32)44-38(60)33(19(3)28(51)16-49)47-36(58)27-10-21(50)15-48(27)14-20(9-31(54)55)42-35(26)57/h5-8,18-21,25-28,32-33,45,49-51H,4,9-17H2,1-3H3,(H,40,56)(H,41,59)(H,42,57)(H,43,52)(H,44,60)(H,46,53)(H,47,58)(H,54,55)/t18-,19-,20-,21+,25-,26-,27-,28-,32-,33-,62+/m0/s1
SMILES	CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CC3=C(NC4=C3C=CC=C4)[S@+]([O-])C[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CC(=O)O)CN1C[C@H](O)C[C@H]1C(=O)N[C@@H]([C@@H](C)[C@@H](O)CO)C(=O)N2
InChI Key	ZDUCMKTVSXLETR-FSVBIDJLSA-N

Data and Resources

Alpha-amanitin[1]HTML

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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p143.s1399.d6196
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D6196
Version
Author
Maintainer
Language	english
MetadataPublished	2025-10-23T07:00:00.000000Z
Related Molecule

Field	Value
Measurement Technique	1H nuclear magnetic resonance spectroscopy
Measurement Variables	NMR solvent : DMSO acquisition nucleus : ['1H'] NMR spectrum by dimensionality : 1 NMR probe : Z810701_0059 (PA BBI 500S2 H-BB-D-05 Z) Temperature : 342.9922 K magnetic field strength : 11.74775999581523 Tesla number of scans : 32 scans nuclear magnetic resonance pulse sequence : zg30 Spectral Width : 19.9922629410624 number of data points : 65536 points relaxation time measurement : 2 seconds

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