Dataset

Phalloidin[6]

This dataset contains NMR spectra obtained for the sample -Phalloidin Nucleus: 1H NMR Solvent: DMSO NMR Probe: Z810701_0059 (PA BBI 500S2 H-BB-D-05 Z) NMR Pulse Sequence: 1d Temperature: 348.0144 Observed Frequency: 500.19 Magnetic Field Strength: 11.74775999581523 Number of Scans: 16 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: 348.119 Observed Frequency: 500.19,500.19 Magnetic Field Strength: 11.74775999581523 Number of Scans: 8 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: 348.3282 Observed Frequency: 500.19,125.772876 Magnetic Field Strength: 11.74775999581523 Number of Scans: 16 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: hmbc Temperature: 348.0144 Observed Frequency: 500.19,125.772876 Magnetic Field Strength: 11.74775999581523 Number of Scans: 64 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: 1H,1H NMR Solvent: DMSO NMR Probe: Z810701_0059 (PA BBI 500S2 H-BB-D-05 Z) NMR Pulse Sequence: tocsy Temperature: 348.0144 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: 4096,64 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: hsqc Temperature: 348.0144 Observed Frequency: 500.19,125.772876 Magnetic Field Strength: 11.74775999581523 Number of Scans: 32 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: roesy Temperature: 348.0144 Observed Frequency: 500.19,500.19 Magnetic Field Strength: 11.74775999581523 Number of Scans: 16 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: 13C NMR Solvent: DMSO NMR Probe: Z810701_0059 (PA BBI 500S2 H-BB-D-05 Z) NMR Pulse Sequence: 1d Temperature: 348.0144 Observed Frequency: 125.772876 Magnetic Field Strength: 11.745970784482695 Number of Scans: 4096 NMR Pulse Sequence: udeft-jfg Spectral Width: 236.606113010093 Number of Data Points: 21424 Relaxation Delay: 2 Observed Frequency: 125.78671101636

Chemical Information

molecular Image
InChI InChI=1S/C35H48N8O11S/c1-15-27(47)38-22-10-20-19-7-5-6-8-21(19)41-33(20)55-13-24(34(53)43-12-18(46)9-25(43)31(51)37-15)40-32(52)26(17(3)45)42-28(48)16(2)36-30(50)23(39-29(22)49)11-35(4,54)14-44/h5-8,15-18,22-26,41,44-46,54H,9-14H2,1-4H3,(H,36,50)(H,37,51)(H,38,47)(H,39,49)(H,40,52)(H,42,48)/t15-,16-,17-,18-,22-,23-,24-,25-,26+,35+/m0/s1
SMILES C[C@@H]1NC(=O)[C@H](C[C@@](C)(O)CO)NC(=O)[C@@H]2CC3=C(NC4=C3C=CC=C4)SC[C@H](NC(=O)[C@@H]([C@H](C)O)NC1=O)C(=O)N1C[C@@H](O)C[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChI Key KPKZJLCSROULON-QKGLWVMZSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p143.s1397.d6187
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D6187
Version
Author
Maintainer
Language english
MetadataPublished 2025-10-23T07:00:00.000000Z
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 : Z810701_0059 (PA BBI 500S2 H-BB-D-05 Z)

Temperature : 348.0144 K

magnetic field strength : 11.74775999581523 Tesla

number of scans : 32 scans

nuclear magnetic resonance pulse sequence : hsqcdiedetgpsisp.2

Spectral Width : [12.0145931088975, 190.194363209053]

number of data points : [2048, 64] points

relaxation time measurement : 1 seconds

Data-Source Molecule ID Data-Source
8040 ChEBI
C08439 KEGG Ligand
26692955 PubChem: Thomson Pharma
441542 PubChem
SCHEMBL39330 SureChEMBL
70021193 NMRShiftDB
PD017551 ProbesDrugs
ZINC000087496230 ZINC
5A520O87TI FDA SRS
The data in this table is sourced from UniChem at EBI.