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.2d

Chemical Info

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

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p63.s449.d2345
License URL	https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source	https://nmrxiv.org/D2345
Version
Author	Janzen DJ, Wang H, Li SM.
Maintainer
Language	english
MetadataCreated	2025-02-03T16:51:27.462894
MetadataModified	2025-02-03T16:51:27.462900
MetadataPublished	2024-04-21 11:21:00
Related Molecule

Field	Value
Measurement Technique	2d
Measurement Variables	NMR solvent : DMSO-D6 acquisition nucleus : 1H , 1H NMR spectrum by dimensionality : 2 NMR probe : 2756 Temperature : 303.15 K irradiation frequency : 500.1728786285406 MHz , 500.1728786285406 MHz magnetic field strength : 11.7473579 Tesla number of scans : 32 scans nuclear magnetic resonance pulse sequence : noesy_phase_zqf_ Spectral Width : 18.762767864856727 , 15.001204559417264 number of data points : 1024 points relaxation time measurement : 1.5 seconds

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