Spektraris NMR
Ajugin F
Common Name: Ajugin F
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H40O6/c1-16-14-22(34-24(31)19(16)15-29)17(2)27(32)12-13-28(33)21-9-8-18-6-5-7-23(30)26(18,4)20(21)10-11-25(27,28)3/h8,17,20-22,29,32-33H,5-7,9-15H2,1-4H3/t17-,20+,21-,22-,25-,26+,27+,28-/m1/s1
InChIKey: InChIKey=WBHXRFICUBWLCX-LWWNUPBASA-N
Formula: C28H40O6
Molecular Weight: 472.614665
Exact Mass: 472.282489
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Nawaz, H.R., Malik, A., Khan, P.M., Ahmed, S. Phytochemistry (1999) 52, 1357-60
Species:
Notes: Family : Steroids, Type : Ergostanes, Group : Withanolides; 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 (C) | 215.8 |
| 2 (CH2) | 37.6 |
| 3 (CH2) | 25.7 |
| 4 (CH2) | 31.6 |
| 5 (C) | 140.4 |
| 6 (CH) | 121.1 |
| 7 (CH2) | 26.2 |
| 8 (CH) | 33.8 |
| 9 (CH) | 35 |
| 10 (C) | 51.1 |
| 11 (CH2) | 20.9 |
| 12 (CH2) | 34.5 |
| 13 (C) | 50.4 |
| 14 (C) | 84.6 |
| 15 (CH2) | 28.9 |
| 16 (CH2) | 34 |
| 17 (C) | 86.3 |
| 18 (CH3) | 18.7 |
| 19 (CH3) | 17.4 |
| 20 (CH) | 41.5 |
| 21 (CH3) | 9.8 |
| 22 (CH) | 78.9 |
| 23 (CH2) | 31.7 |
| 24 (C) | 155 |
| 25 (C) | 122.8 |
| 26 (C) | 166.6 |
| 27 (CH2) | 56.2 |
| 28 (CH3) | 20.5 |
