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8-o-(p-Bromobenzyl)-dioncophylline A

View entire compound with spectra: 1 NMR, 1 FTIR, and 1 MS (GC)

8-o-(p-Bromobenzyl)-dioncophylline A
SpectraBase Compound ID IIZJBJnERbn
InChI InChI=1S/C31H32BrNO3/c1-18-15-27(35-5)30-24(7-6-8-26(30)34-4)28(18)25-14-11-22-16-19(2)33-20(3)29(22)31(25)36-17-21-9-12-23(32)13-10-21/h6-15,19-20,33H,16-17H2,1-5H3/t19-,20-/m1/s1
InChIKey IZXDWLTZGPXCHJ-WOJBJXKFSA-N
Mol Weight 546.5 g/mol
Molecular Formula C31H32BrNO3
Exact Mass 545.156557 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID LwOsyjRBhm7
Name 8-o-(p-Bromobenzyl)-dioncophylline A
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 545.156556891 u
Formula C31H32BrNO3
InChI InChI=1S/C31H32BrNO3/c1-18-15-27(35-5)30-24(7-6-8-26(30)34-4)28(18)25-14-11-22-16-19(2)33-20(3)29(22)31(25)36-17-21-9-12-23(32)13-10-21/h6-15,19-20,33H,16-17H2,1-5H3/t19-,20-/m1/s1
InChIKey IZXDWLTZGPXCHJ-WOJBJXKFSA-N
Molecular Weight 546.505 g/mol
SMILES C1(=C(C=2C=3C(=C(OC)C=CC3)C(=CC2C)OC)C=CC2=C1[C@](N[C@](C)(C2)[H])(C)[H])OCC=1C=CC(=CC1)Br