| SpectraBase Spectrum ID |
FF1lJeVHYHS |
| Name |
5-((1'S,2'S,4'S,5'S)-2'-Acetoxymethyl-1'-azabicyclo[2.2.2]oct-5'-yl)-3-phenyl-(E)-2-penten-4-ynoic acid ethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
381.194008349 u |
| Formula |
C23H27NO4 |
| InChI |
InChI=1S/C23H27NO4/c1-3-27-23(26)14-19(18-7-5-4-6-8-18)9-10-21-15-24-12-11-20(21)13-22(24)16-28-17(2)25/h4-8,14,20-22H,3,11-13,15-16H2,1-2H3/b19-14-/t20-,21-,22-/m0/s1 |
| InChIKey |
UJBGACKIIJOXBL-YFXFEDPDSA-N |
| Molecular Weight |
381.472 g/mol |
| SMILES |
C(#C[C@]1(CN2CC[C@]1(C[C@]2(COC(=O)C)[H])[H])[H])\C(=C\C(=O)OCC)C1=CC=CC=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.923452 |
![5-((1'S,2'S,4'S,5'S)-2'-Acetoxymethyl-1'-azabicyclo[2.2.2]oct-5'-yl)-3-phenyl-(E)-2-penten-4-ynoic acid ethyl ester](/api/spectrum/FF1lJeVHYHS/structure.png?h=300&w=458 "5-((1'S,2'S,4'S,5'S)-2'-Acetoxymethyl-1'-azabicyclo[2.2.2]oct-5'-yl)-3-phenyl-(E)-2-penten-4-ynoic acid ethyl ester")
