Dataset

(3S,5aS,10bR,11aS)-10b-hydroxy-3-(2-(methylthio)ethyl)-2,3,6,10b,11,11a-hexahydro-4H-pyrazino[1',2'1,5]pyrrolo[2,3-b]indole-1,4(5aH)-dione.1d

Chemical Information

molecular Image
InChI InChI=1S/C16H19N3O3S/c1-23-7-6-11-14(21)19-12(13(20)17-11)8-16(22)9-4-2-3-5-10(9)18-15(16)19/h2-5,11-12,15,18,22H,6-8H2,1H3,(H,17,20)/t11-,12-,15-,16+/m0/s1
SMILES CSCC[C@@H]1NC(=O)[C@@H]2C[C@@]3(O)C4=CC=CC=C4N[C@H]3N2C1=O
InChI Key ALNWVOBRFCMSET-GVAFMPQTSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p63.s449.d2341
License URL https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source https://nmrxiv.org/D2341
Version
Author Janzen DJ, Wang H, Li SM.
Maintainer
Language english
MetadataPublished 2024-04-21 11:21:00
Related Molecule
  • (1S,4S,7S,9R)-9-hydroxy-4-(2-methylsulfanylethyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : DMSO-D6

    acquisition nucleus : 1H

    NMR spectrum by dimensionality : 1

    NMR probe : 2756

    Temperature : 303.15 K

    magnetic field strength : 11.7473579 Tesla

    number of scans : 16 scans

    nuclear magnetic resonance pulse sequence : single_pulse.jxp

    Spectral Width : 18.762767864856727

    number of data points : 32768 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    CHEMBL5434146 ChEMBL
    The data in this table is sourced from UniChem at EBI.