| SpectraBase Spectrum ID |
54t9qSchuS9 |
| Name |
(9S)-Penicillenol C1 |
| Copyright |
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
295.178358285 u |
| Formula |
C16H25NO4 |
| InChI |
InChI=1S/C16H25NO4/c1-5-6-7-8-9-10(2)14(19)12-15(20)13(11(3)18)17(4)16(12)21/h5-6,10-11,13,18-19H,7-9H2,1-4H3/b6-5+,14-12?/t10-,11+,13-/m0/s1 |
| InChIKey |
DRDBTDHUTFJYHV-JFRSBEIWSA-N |
| Ionization Type |
EI |
| Literature Reference DOI |
10.1021/jo3026737 |
| Molecular Weight |
295.379 g/mol |
| Optical Rotation |
[a]D28 = -47.0 (c = 0.125, MeOH) |
| Quality |
149 |
| Reported Formula |
C16H25NO4 |
| SMILES |
OC(=C1C(N([C@@]([C@](O)(C)[H])(C1=O)[H])C)=O)[C@](CCC\C=C\C)(C)[H] |
| SPLASH |
splash10-0gvx-0950000000-4efeddf147710a3f48e6 |
| Source of Spectrum |
JOC-78-2460-((5S,6R,9S)-1e) (DOI: 10.1021/jo3026737) |
| Wiley ID |
1912368 |
