Dataset

(3S,5aS,10bR,11aS)-3-benzyl-10b-hydroxy-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/C20H19N3O3/c24-17-16-11-20(26)13-8-4-5-9-14(13)22-19(20)23(16)18(25)15(21-17)10-12-6-2-1-3-7-12/h1-9,15-16,19,22,26H,10-11H2,(H,21,24)/t15-,16-,19-,20+/m0/s1
SMILES O=C1N[C@@H](CC2=CC=CC=C2)C(=O)N2[C@H]1C[C@@]1(O)C3=CC=CC=C3N[C@@H]21
InChI Key QFUWWFVUUNGOMO-CPLUKWAASA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p63.s450.d2347
License URL https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source https://nmrxiv.org/D2347
Version
Author Janzen DJ, Wang H, Li SM.
Maintainer
Language english
MetadataPublished 2024-04-21 11:21:00
Related Molecule
  • (1S,4S,7S,9R)-4-benzyl-9-hydroxy-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
    50286415 BindingDB
    CHEMBL340849 ChEMBL
    ZINC000027211070 ZINC
    11325534 PubChem
    16415513 PubChem: Thomson Pharma
    The data in this table is sourced from UniChem at EBI.