Dataset

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

Chemical Info

InChI	InChI=1S/C14H15N3O3/c1-7-12(19)17-10(11(18)15-7)6-14(20)8-4-2-3-5-9(8)16-13(14)17/h2-5,7,10,13,16,20H,6H2,1H3,(H,15,18)/t7-,10-,13-,14+/m0/s1
SMILES	C[C@@H]1NC(=O)[C@@H]2C[C@@]3(O)C4=CC=CC=C4N[C@H]3N2C1=O
InChI Key	PPPVCOHMWJOTSG-ZMHRIIPESA-N

Data and Resources

• (3S,5aS,10bR,11aS)-10b-hydroxy-3-methyl-2,3,6,1...HTML
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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p63.s446.d2330
License URL	https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source	https://nmrxiv.org/D2330
Version
Author	Janzen DJ, Wang H, Li SM.
Maintainer
Language	english
MetadataCreated	2025-02-03T16:50:55.627458
MetadataModified	2025-02-03T16:50:55.627464
MetadataPublished	2024-04-21 11:21:00
Related Molecule

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 : 128 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
CHEMBL5418947	ChEMBL
The data in this table is sourced from UniChem at EBI.