Dataset

(3S,5aS,10bR,11aS)-3-((1H-indol-3-yl)methyl)-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/C22H20N4O3/c27-19-18-10-22(29)14-6-2-4-8-16(14)25-21(22)26(18)20(28)17(24-19)9-12-11-23-15-7-3-1-5-13(12)15/h1-8,11,17-18,21,23,25,29H,9-10H2,(H,24,27)/t17-,18-,21-,22+/m0/s1
SMILES O=C1N[C@@H](CC2=CNC3=C2C=CC=C3)C(=O)N2[C@H]1C[C@@]1(O)C3=CC=CC=C3N[C@@H]21
InChI Key ZXNHGYZICBCEIG-YHDSQAASSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p63.s447.d2331
License URL https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source https://nmrxiv.org/D2331
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-(1H-indol-3-ylmethyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : DMSO-D6

    acquisition nucleus : 13C

    NMR spectrum by dimensionality : 1

    NMR probe : 2756

    Temperature : 303.15 K

    magnetic field strength : 11.7473579 Tesla

    number of scans : 5123 scans

    nuclear magnetic resonance pulse sequence : single_pulse_dec

    Spectral Width : 312.55184716857116

    number of data points : 32768 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    CHEMBL5422316 ChEMBL
    The data in this table is sourced from UniChem at EBI.