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.2d

Chemical Info

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

• (3S,5aS,10bR,11aS)-3-((1H-indol-3-yl)methyl)-10...HTML
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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p63.s447.d2333
License URL	https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source	https://nmrxiv.org/D2333
Version
Author	Janzen DJ, Wang H, Li SM.
Maintainer
Language	english
MetadataCreated	2025-02-03T16:51:03.439493
MetadataModified	2025-02-03T16:51:03.439499
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
CHEMBL5422316	ChEMBL
The data in this table is sourced from UniChem at EBI.