Dataset

Beta_amanitin[1]

Chemical Information

InChI	InChI=1S/C39H53N9O15S/c1-4-16(2)31-36(60)41-11-28(53)42-25-15-64(63)38-21(20-6-5-18(50)7-22(20)45-38)9-23(33(57)40-12-29(54)46-31)43-37(61)32(17(3)27(52)14-49)47-35(59)26-8-19(51)13-48(26)39(62)24(10-30(55)56)44-34(25)58/h5-7,16-17,19,23-27,31-32,45,49-52H,4,8-15H2,1-3H3,(H,40,57)(H,41,60)(H,42,53)(H,43,61)(H,44,58)(H,46,54)(H,47,59)(H,55,56)/t16-,17-,19+,23-,24-,25-,26+,27-,31-,32-,64+/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(=O)O)C(=O)N1C[C@H](O)C[C@@H]1C(=O)N[C@@H]([C@@H](C)[C@@H](O)CO)C(=O)N2
InChI Key	IEQCUEXVAPAFMQ-HYAAQFIFSA-N

Data and Resources

• Beta_amanitin[1]HTML
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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p143.s1398.d6190
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D6190
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 : Z168766_0001 (CP2.1 TXO 700S4 C/N-H-D-05 Z XT) Temperature : 343.0001 K magnetic field strength : 16.407500460778024 Tesla number of scans : 16 scans nuclear magnetic resonance pulse sequence : zg Spectral Width : 19.8811772969321 number of data points : 32768 points relaxation time measurement : 2 seconds

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