| SpectraBase Spectrum ID |
7e6PQ6cdErx |
| Name |
3-Oxopregna-1,4-diene-20-carbonitrile |
| Alternate Name(s) |
2-[(1S,2R,10S,11S,14R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0(2,7).0(11,15)]heptadeca-3,6-dien-14-yl]propanenitrile |
| Comments |
Less than 3 mono-isotopic peaks |
| Copyright |
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula |
C22H29NO |
| InChI |
InChI=1S/C22H29NO/c1-14(13-23)18-6-7-19-17-5-4-15-12-16(24)8-10-21(15,2)20(17)9-11-22(18,19)3/h8,10,12,14,17-20H,4-7,9,11H2,1-3H3/t14?,17-,18+,19-,20-,21-,22+/m0/s1 |
| InChIKey |
QLGKUMNCAQCBRM-ZRFCQXGJSA-N |
| Molecular Weight |
323.480 g/mol |
| SMILES |
C1(C=C[C@]2(C(=C1)CC[C@]1([C@@]3(CC[C@](C(C)C#N)([C@@]3(C)CC[C@]21[H])[H])[H])[H])C)=O |
| SPLASH |
splash10-00di-0905000000-725f03e6dcc7e9eb17e8 |
| Source of Spectrum |
U-1994-1031-12 |
| Wiley ID |
766162 |
