| SpectraBase Spectrum ID |
1f8SofmoGl6 |
| Name |
Methyl 9-aza-7-tert-butoxycarbonylmethyl-8-oxa-2-oxobicyclo[10.2.2]hexadeca-1,4,12,15-tetraene-10S-carboxylate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
403.199487652 u |
| Formula |
C22H29NO6 |
| InChI |
InChI=1S/C22H29NO6/c1-22(2,3)29-19(24)14-16-7-5-6-12-28-17-10-8-15(9-11-17)13-18(21(26)27-4)23-20(16)25/h5-6,8-11,16,18H,7,12-14H2,1-4H3,(H,23,25)/b6-5-/t16?,18-/m0/s1 |
| InChIKey |
WELROVGLFSZAGS-IUNAHJPJSA-N |
| Molecular Weight |
403.475 g/mol |
| SMILES |
C1(N[C@@](CC2=CC=C(C=C2)OC\C=C/CC1CC(OC(C)(C)C)=O)(C(OC)=O)[H])=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.881046 |
![Methyl 9-aza-7-tert-butoxycarbonylmethyl-8-oxa-2-oxobicyclo[10.2.2]hexadeca-1,4,12,15-tetraene-10S-carboxylate](/api/spectrum/1f8SofmoGl6/structure.png?h=300&w=458 "Methyl 9-aza-7-tert-butoxycarbonylmethyl-8-oxa-2-oxobicyclo[10.2.2]hexadeca-1,4,12,15-tetraene-10S-carboxylate")
