Dataset

Gamma-amanitin[5]

Chemical Information

InChI	InChI=1S/C39H54N10O13S/c1-5-16(2)31-36(59)42-12-29(54)43-26-15-63(62)38-22(21-7-6-19(51)8-23(21)46-38)10-24(33(56)41-13-30(55)47-31)44-37(60)32(17(3)18(4)50)48-35(58)27-9-20(52)14-49(27)39(61)25(11-28(40)53)45-34(26)57/h6-8,16-18,20,24-27,31-32,46,50-52H,5,9-15H2,1-4H3,(H2,40,53)(H,41,56)(H,42,59)(H,43,54)(H,44,60)(H,45,57)(H,47,55)(H,48,58)/t16-,17-,18-,20+,24-,25-,26-,27-,31-,32-,63+/m0/s1
SMILES	CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CC3=C(NC4=C3C=CC(O)=C4)[S@+]([O-])C[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H]([C@@H](C)[C@H](C)O)C(=O)N2
InChI Key	WVHGJJRMKGDTEC-WCIJHFMNSA-N

Data and Resources

• Gamma-amanitin[5]HTML
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• total-correlation-s...

Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p143.s1396.d6179
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D6179
Version
Author
Maintainer
Language	english
MetadataPublished	2025-10-23T07:00:00.000000Z
Related Molecule

Field	Value
Measurement Technique	total correlation spectroscopy
Measurement Variables	NMR solvent : DMSO acquisition nucleus : ['1H', '1H'] NMR spectrum by dimensionality : 2 NMR probe : Z810701_0059 (PA BBI 500S2 H-BB-D-05 Z) Temperature : 353.0365 K magnetic field strength : 11.74775999581523 Tesla number of scans : 8 scans nuclear magnetic resonance pulse sequence : mlevph Spectral Width : [12.0145931088975, 12.0001698278544] number of data points : [4096, 128] points relaxation time measurement : 1.3 seconds

Data-Source Molecule ID	Data-Source
125121811	PubChem
ZOZ8ILM7WM	FDA SRS
The data in this table is sourced from UniChem at EBI.