| SpectraBase Spectrum ID |
553frITwZJK |
| Name |
(3Z)-1-Acetyl-3-[(6-benzoxy-7-methyl-1,3-benzodioxol-5-yl)methylene]-6-(2,4,5-trimethoxy-3-methyl-benzyl)piperazine-2,5-quinone |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
602.226430674 u |
| Formula |
C33H34N2O9 |
| InChI |
InChI=1S/C33H34N2O9/c1-18-28(40-5)23(14-26(39-4)30(18)41-6)13-25-32(37)34-24(33(38)35(25)20(3)36)12-22-15-27-31(44-17-43-27)19(2)29(22)42-16-21-10-8-7-9-11-21/h7-12,14-15,25H,13,16-17H2,1-6H3,(H,34,37)/b24-12- |
| InChIKey |
RGYHYIUDHAMQOZ-MSXFZWOLSA-N |
| Molecular Weight |
602.640 g/mol |
| SMILES |
C1(N(C(C(N\C1=C\C=1C(=C(C)C2=C(C1)OCO2)OCC1=CC=CC=C1)=O)CC=1C(=C(C)C(=C(C1)OC)OC)OC)C(=O)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.927495 |
![(3Z)-1-acetyl-3-[(6-benzoxy-7-methyl-1,3-benzodioxol-5-yl)methylene]-6-(2,4,5-trimethoxy-3-methyl-benzyl)piperazine-2,5-quinone](/api/spectrum/553frITwZJK/structure.png?h=300&w=458 "(3Z)-1-acetyl-3-[(6-benzoxy-7-methyl-1,3-benzodioxol-5-yl)methylene]-6-(2,4,5-trimethoxy-3-methyl-benzyl)piperazine-2,5-quinone")
