Spektraris NMR
3beta-Hydroxy-4beta,8-bis(acetoxymethyl)-4-methyl-18-nor-16-oxa-5alpha-androsta-13(17),14-dien-2-one
Common Name: 3beta-Hydroxy-4beta,8-bis(acetoxymethyl)-4-methyl-18-nor-16-oxa-5alpha-androsta-13(17),14-dien-2-one
Synonyms: 3beta-Hydroxy-4beta,8-bis(acetoxymethyl)-4-methyl-18-nor-16-oxa-5alpha-androsta-13(17),14-dien-2-one
CAS Registry Number:
InChI: InChI=1S/C24H32O7/c1-14(25)30-12-23(4)19-7-8-24(13-31-15(2)26)17-11-29-10-16(17)5-6-20(24)22(19,3)9-18(27)21(23)28/h10-11,19-21,28H,5-9,12-13H2,1-4H3/t19-,20-,21+,22+,23-,24-/m1/s1
InChIKey: InChIKey=IZJSRMLGVPYAQK-GDHSQPOBSA-N
Formula: C24H32O7
Molecular Weight: 432.5076
Exact Mass: 432.214803
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Fontana, A., Mollo, E., Ricciardi, D., Fakhr, I., Cimino, G. J Nat Prod (1997) 60, 444-8
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Spongianes; 13 C Spectrum from Naproc 13: José Luis López-Pérez, Roberto Therón, Esther del Olmo, David Díaz: NAPROC-13: a database for the dereplication of natural product mixtures in bioassay-guided protocols. Bioinformatics 23(23):3256-3257 (2007)
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 (CH2) | 53.2 |
| 2 (C) | 209.1 |
| 3 (CH) | 82.2 |
| 4 (C) | 47.8 |
| 5 (CH) | 56.7 |
| 6 (CH2) | 19.1 |
| 7 (CH2) | 35.6 |
| 8 (C) | 38.4 |
| 9 (CH) | 55.1 |
| 10 (C) | 42.8 |
| 11 (CH2) | 18.2 |
| 12 (CH2) | 20.3 |
| 13 (C) | 128.8 |
| 14 (C) | 119.3 |
| 15 (CH) | 137.9 |
| 16 (CH) | 137.2 |
| 17 (CH2) | 64.7 |
| 18 (CH3) | 24.2 |
| 19 (CH2) | 63.9 |
| 20 (CH3) | 17.3 |
| 17a (C) | 170.6 |
| 17b (CH3) | 21 |
| 19a (C) | 170.6 |
| 19b (CH3) | 21 |
