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 Info

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

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

• Additional
• Measurement
• Molecule Data-Sources

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
MetadataCreated	2025-02-03T16:51:32.715965
MetadataModified	2025-02-03T16:51:32.715971
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 : 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.