Dataset

O_acetyl_phallisacin[2]

Chemical Information

InChI	InChI=1S/C39H52N8O15S/c1-16(2)27-34(56)46-28(29(38(59)60)62-18(4)50)35(57)43-25-13-63-36-21(20-7-5-6-8-22(20)44-36)10-23(31(53)42-24(32(54)45-27)11-39(61,14-48)15-49)41-30(52)17(3)40-33(55)26-9-19(51)12-47(26)37(25)58/h5-8,16-17,19,23-29,44,48-49,51,61H,9-15H2,1-4H3,(H,40,55)(H,41,52)(H,42,53)(H,43,57)(H,45,54)(H,46,56)(H,59,60)/t17-,19-,23-,24-,25-,26-,27-,28+,29+/m0/s1
SMILES	CC(=O)O[C@@H](C(=O)O)[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(O)(CO)CO)NC(=O)[C@@H]2CC3=C(NC4=C3C=CC=C4)SC[C@H](NC1=O)C(=O)N1C[C@@H](O)C[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChI Key	BTXRUESYEYKCLV-UHTZVVTESA-N

Data and Resources

• O_acetyl_phallisacin[2]HTML
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• correlation-spectro...

Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p143.s1395.d6168
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D6168
Version
Author
Maintainer
Language	english
MetadataPublished	2025-10-23T07:00:00.000000Z
Related Molecule

Field	Value
Measurement Technique	correlation spectroscopy
Measurement Variables	NMR solvent : DMSO acquisition nucleus : ['1H', '1H'] NMR spectrum by dimensionality : 2 NMR probe : Z168766_0001 (CP2.1 TXO 700S4 C/N-H-D-05 Z XT) Temperature : 343.0015 K magnetic field strength : 16.410788584089996 Tesla number of scans : 8 scans nuclear magnetic resonance pulse sequence : cosygpppqf Spectral Width : [11.7308146658117, 12.0000787274209] number of data points : [4096, 256] points relaxation time measurement : 2 seconds

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