Dataset

Viroidin[5]

Chemical Information

molecular Image
InChI InChI=1S/C38H56N8O15S/c1-16(2)26-33(55)45-27(18(4)49)34(56)42-24(14-47)37(58)46-13-25(50)29(51)28(46)35(57)39-17(3)30(52)40-22(31(53)41-23(32(54)44-26)12-38(5,59)15-48)11-20-19-9-7-8-10-21(19)43-36(20)62(6,60)61/h7-10,16-18,22-29,43,47-51,59H,11-15H2,1-6H3,(H,39,57)(H,40,52)(H,41,53)(H,42,56)(H,44,54)(H,45,55)/t17-,18-,22-,23-,24+,25+,26-,27+,28-,29-,38+/m0/s1
SMILES CC(C)[C@@H]1NC(=O)[C@H](C[C@@](C)(O)CO)NC(=O)[C@H](CC2=C(S(C)(=O)=O)NC3=C2C=CC=C3)NC(=O)[C@H](C)NC(=O)[C@@H]2[C@@H](O)[C@H](O)CN2C(=O)[C@@H](CO)NC(=O)[C@@H]([C@H](C)O)NC1=O
InChI Key GGMBQTGHAVBBST-UMJORPRQSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p143.s1389.d6122
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D6122
Version
Author
Maintainer
Language english
MetadataPublished 2025-10-23T07:00:00.000000Z
Related Molecule
  • (3R,6R,9S,12S,15S,18S,21S,22R,23R)-12-[(2R)-2,3-dihydroxy-2-methylpropyl]-22,23-dihydroxy-6-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-15-[(2-methylsulfonyl-1H-indol-3-yl)methyl]-9-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
    • 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 : 342.8876 K

    magnetic field strength : 11.74775999581523 Tesla

    number of scans : 16 scans

    nuclear magnetic resonance pulse sequence : mlevph

    Spectral Width : [12.0145931088975, 12.0001698278544]

    number of data points : [2048, 64] points

    relaxation time measurement : 1.3 seconds

    Data-Source Molecule ID Data-Source
    J960.501K Nikkaji
    101946744 PubChem
    ZINC000255211986 ZINC
    The data in this table is sourced from UniChem at EBI.