Dataset

Phalloin[5]

Chemical Information

InChI	InChI=1S/C35H48N8O10S/c1-15-27(46)38-22-11-20-19-8-6-7-9-21(19)41-33(20)54-14-24(34(52)43-13-18(45)10-25(43)31(50)37-15)40-32(51)26(17(3)44)42-28(47)16(2)36-30(49)23(39-29(22)48)12-35(4,5)53/h6-9,15-18,22-26,41,44-45,53H,10-14H2,1-5H3,(H,36,49)(H,37,50)(H,38,46)(H,39,48)(H,40,51)(H,42,47)/t15-,16-,17-,18-,22-,23-,24-,25-,26+/m0/s1
SMILES	C[C@@H]1NC(=O)[C@H](CC(C)(C)O)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	VVAHMTWEOWYEHQ-KNFLFUGLSA-N

Data and Resources

• Phalloin[5]HTML
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• heteronuclear-singl...

Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p143.s1387.d6108
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D6108
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 : Z168766_0001 (CP2.1 TXO 700S4 C/N-H-D-05 Z XT) Temperature : 343 K magnetic field strength : 16.410788584089996 Tesla number of scans : 16 scans nuclear magnetic resonance pulse sequence : hsqcdiedetgpsisp.2 Spectral Width : [11.7308146658117, 190.100816987597] number of data points : [4096, 128] points relaxation time measurement : 1.5 seconds

Data-Source Molecule ID	Data-Source
101290198	PubChem
J152.102K	Nikkaji
The data in this table is sourced from UniChem at EBI.