SpectraBase Spectrum ID |
AIa46ay8ot8 |
Name |
(9R)-Penicillenol C1 |
Appearance |
Red oil |
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+/m1/s1 |
InChIKey |
DRDBTDHUTFJYHV-ONCYFOICSA-N |
Ionization Type |
EI |
Literature Reference DOI |
10.1021/jo3026737 |
Molecular Weight |
295.379 g/mol |
Optical Rotation |
[a]D28 = -12 (c = 0.125, MeOH) |
Quality |
157 |
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 |
splash10-0w2c-0890000000-17b7b78651a43dd066a7 |
Source of Spectrum |
JOC-78-2460-((5S,6R,9R)-1e) (DOI: 10.1021/jo3026737) |
Wiley ID |
1912367 |