| SpectraBase Spectrum ID |
3gpV9Kf1Kkf |
| Name |
Endo-[4as*,5R*,8S*,8ar*,(S)S*]-5,8-methano-2(p-nitrophenylsulfinyl)-4A,5,8,8A-tetrahydro-1,4-naphthoquinone |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
343.051443692 u |
| Formula |
C17H13NO5S |
| InChI |
InChI=1S/C17H13NO5S/c19-13-8-14(17(20)16-10-2-1-9(7-10)15(13)16)24(23)12-5-3-11(4-6-12)18(21)22/h1-6,8-10,15-16H,7H2/t9-,10+,15+,16+,24?/m1/s1 |
| InChIKey |
JFLAOHVCTWGKMI-TZVBPPOLSA-N |
| Molecular Weight |
343.353 g/mol |
| SMILES |
C=1(C([C@]2([C@]3(C=C[C@@]([C@]2(C(C1)=O)[H])(C3)[H])[H])[H])=O)S(C=1C=CC(N(=O)=O)=CC1)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.925305 |
![Endo-[4as*,5R*,8S*,8ar*,(S)S*]-5,8-methano-2(p-nitrophenylsulfinyl)-4A,5,8,8A-tetrahydro-1,4-naphthoquinone](/api/spectrum/3gpV9Kf1Kkf/structure.png?h=300&w=458 "Endo-[4as*,5R*,8S*,8ar*,(S)S*]-5,8-methano-2(p-nitrophenylsulfinyl)-4A,5,8,8A-tetrahydro-1,4-naphthoquinone")
