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1,2,3,4-Tetrahydro-1.beta., 2.alpha., 3.alpha., 4.-beta.-4-aminophenanthrene-1,2,3-triol

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1,2,3,4-Tetrahydro-1.beta., 2.alpha., 3.alpha., 4.-beta.-4-aminophenanthrene-1,2,3-triol
SpectraBase Compound ID 5GgKEPtsnRT
InChI InChI=1S/C35H27NO6/c36-29-28-26-19-11-10-12-22(26)20-21-27(28)30(40-33(37)23-13-4-1-5-14-23)32(42-35(39)25-17-8-3-9-18-25)31(29)41-34(38)24-15-6-2-7-16-24/h1-21,29-32H,36H2
InChIKey WBESAMWXWJNNFL-UHFFFAOYSA-N
Mol Weight 557.6 g/mol
Molecular Formula C35H27NO6
Exact Mass 557.183838 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID GTZirhvla1N
Name 1,2,3,4-Tetrahydro-1.beta., 2.alpha., 3.alpha., 4.-beta.-4-aminophenanthrene-1,2,3-triol
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 557.183837587 u
Formula C35H27NO6
InChI InChI=1S/C35H27NO6/c36-29-28-26-19-11-10-12-22(26)20-21-27(28)30(40-33(37)23-13-4-1-5-14-23)32(42-35(39)25-17-8-3-9-18-25)31(29)41-34(38)24-15-6-2-7-16-24/h1-21,29-32H,36H2
InChIKey WBESAMWXWJNNFL-UHFFFAOYSA-N
Molecular Weight 557.602 g/mol
SMILES C1(N)C(C(C(C2=C1C1=C(C=CC=C1)C=C2)OC(=O)C1=CC=CC=C1)OC(=O)C1=CC=CC=C1)OC(=O)C1=CC=CC=C1