Dataset

(3S,5aS,10bR,11aS)-10b-hydroxy-3-(4-hydroxybenzyl)-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/C20H19N3O4/c24-12-7-5-11(6-8-12)9-15-18(26)23-16(17(25)21-15)10-20(27)13-3-1-2-4-14(13)22-19(20)23/h1-8,15-16,19,22,24,27H,9-10H2,(H,21,25)/t15-,16-,19-,20+/m0/s1
SMILES	O=C1N[C@@H](CC2=CC=C(O)C=C2)C(=O)N2[C@H]1C[C@@]1(O)C3=CC=CC=C3N[C@@H]21
InChI Key	VSZDKEGHNKLVGT-CPLUKWAASA-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.s448.d2337
License URL	https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source	https://nmrxiv.org/D2337
Version
Author	Janzen DJ, Wang H, Li SM.
Maintainer
Language	english
MetadataCreated	2025-02-03T16:51:11.089257
MetadataModified	2025-02-03T16:51:11.089263
MetadataPublished	2024-04-21 11:21:00
Related Molecule

Field	Value
Measurement Technique	2d
Measurement Variables	NMR solvent : DMSO-D6 acquisition nucleus : 1H , 13C NMR spectrum by dimensionality : 2 NMR probe : 2756 Temperature : 303.15 K irradiation frequency : 500.1728786285406 MHz , 125.79536705773701 MHz magnetic field strength : 11.7473579 Tesla number of scans : 32 scans nuclear magnetic resonance pulse sequence : hmbc_pfg.jxp Spectral Width : 18.762767864856727 , 250.04147773485693 number of data points : 2048 points relaxation time measurement : 1.5 seconds

Data-Source Molecule ID	Data-Source
CHEMBL5410951	ChEMBL
The data in this table is sourced from UniChem at EBI.