| SpectraBase Spectrum ID |
7Nvpl12lBiC |
| Name |
(2S,6R)-4-[2-(3,4-Dimethoxy-phenyl)-ethyl]-5-hydroxy-5-methyl-4-aza-tricyclo[5.2.1.0*2,6*]dec-8-en-3-one |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
343.178358285 u |
| Formula |
C20H25NO4 |
| InChI |
InChI=1S/C20H25NO4/c1-20(23)18-14-6-5-13(11-14)17(18)19(22)21(20)9-8-12-4-7-15(24-2)16(10-12)25-3/h4-7,10,13-14,17-18,23H,8-9,11H2,1-3H3/t13?,14?,17-,18+,20?/m0/s1 |
| InChIKey |
UDGYRLWERFNFDA-GXKAQVFNSA-N |
| Molecular Weight |
343.423 g/mol |
| SMILES |
C1(N(C([C@]2(C3C=CC([C@@]12[H])C3)[H])=O)CCC=1C=C(OC)C(=CC1)OC)(O)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.955783 |
![(2S,6R)-4-[2-(3,4-Dimethoxy-phenyl)-ethyl]-5-hydroxy-5-methyl-4-aza-tricyclo[5.2.1.0*2,6*]dec-8-en-3-one](/api/spectrum/7Nvpl12lBiC/structure.png?h=300&w=458 "(2S,6R)-4-[2-(3,4-Dimethoxy-phenyl)-ethyl]-5-hydroxy-5-methyl-4-aza-tricyclo[5.2.1.0*2,6*]dec-8-en-3-one")
