| SpectraBase Spectrum ID |
4HlJ3Mlyoi |
| Name |
Danazol-A I |
| Classification |
Pharmaceutical drug artifact |
| Copyright |
Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass |
337.204179111 u |
| Formula |
C22H27NO2 |
| InChI |
InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,5-6,11,13-14,16-19,24H,7-10,12H2,2-3H3/t14?,16?,17?,18?,19?,20?,21?,22-/m0/s1 |
| InChIKey |
LGKRQKLMASKAKG-HQUMYGISSA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
337.463 g/mol |
| Nominal Mass |
337 u |
| Quality |
952 |
| Retention Index |
2629 |
| SMILES |
O[C@@]1(C2(C(C3C(C4(C(=CC5C(C4)C=NO5)C=C3)C)CC2)CC1)C)C#C |
| SPLASH |
splash10-0012-4911000000-e2159f786562f5e6e30f |
| Sample Comments |
Structure uncertain |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
(1R)-1-ethynyl-10a,12a-dimethyl-2,3,3a,3b,6a,9a,10,10a,10b,11,12,12a-dodecahydro-1H-\rcyclopenta[7,8]phenanthro[3,2-d][1,2]oxazol-1-ol |
| Technique |
GC/MS |
| Wiley ID |
DD2024_000847 |
