| SpectraBase Compound ID | rq9pihyqH7 |
|---|---|
| InChI | InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3 |
| InChIKey | XJHDMGJURBVLLE-UHFFFAOYSA-N |
| Mol Weight | 246.31 g/mol |
| Molecular Formula | C15H18O3 |
| Exact Mass | 246.125594 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 7nsKh6KdxOz |
|---|---|
| Name | santonin, 1MEOX |
| Comments | Non-derivatized structure shown; Derivatization type: 1 MEOX (mass: 275.152); CC-BY: Oliver Fiehn, University of California, Davis; MoNA-ID: FiehnLib000928; Note: The molecular formula of the structure shown is C15H18O3 - which differs from the formula reported for the mass spectrum (C16H21NO3) |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C16H21NO3 |
| InChI | InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3 |
| InChIKey | XJHDMGJURBVLLE-UHFFFAOYSA-N |
| Molecular Weight | 246.306 g/mol |
| SMILES | CC1C2CCC3(C)C=CC(C(C)=C3C2OC1=O)=O |
| SPLASH | splash10-014l-1910000000-f113fd07451b9cbdbcea |
| Source of Spectrum | FM-2019-928-0 |
| Synonyms | .alpha.-Santonin, 1MEOX 6-.alpha.(H)-Santonin, 1MEOX 6,11-alpha(H)-Santonin, 1MEOX NSC240831, 1MEOX NSC240834, 1MEOX NSC311146, 1MEOX 3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-naphtho[7,8-d]furan-2,8-dione, 1MEOX 3,5a,9-trimethyl-3a,5,5a,9b-tetrahydronaphtho[1,2-b]furan-2,8(3H,4H)-dione |
| Wiley ID | 1818594 |