Spektraris NMR
Ajugin E
Common Name: Ajugin E
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H38O7/c1-16-14-22(35-23(31)18(16)15-29)26(4,32)28(34)13-12-27(33)20-9-8-17-6-5-7-21(30)25(17,3)19(20)10-11-24(27,28)2/h5-6,8,19-20,22,29,32-34H,7,9-15H2,1-4H3/t19-,20+,22+,24-,25-,26-,27+,28-/m0/s1
InChIKey: InChIKey=BAIDVXUGHJDBOO-MEZCUPPISA-N
Formula: C28H38O7
Molecular Weight: 486.598188
Exact Mass: 486.261754
NMR Solvent: CDCl3
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) | 210.5 |
| 2 (CH2) | 39.6 |
| 3 (CH) | 127.4 |
| 4 (CH) | 129.3 |
| 5 (C) | 140.2 |
| 6 (CH) | 121.2 |
| 7 (CH2) | 25.7 |
| 8 (CH) | 34.1 |
| 9 (CH) | 35.6 |
| 10 (C) | 53.9 |
| 11 (CH2) | 20.8 |
| 12 (CH2) | 34.1 |
| 13 (C) | 53.7 |
| 14 (C) | 83.5 |
| 15 (CH2) | 31.7 |
| 16 (CH2) | 37.9 |
| 17 (C) | 88.6 |
| 18 (CH3) | 20.6 |
| 19 (CH3) | 20.1 |
| 20 (C) | 79.3 |
| 21 (CH3) | 19.4 |
| 22 (CH) | 80.1 |
| 23 (CH2) | 32.5 |
| 24 (C) | 154.8 |
| 25 (C) | 125.2 |
| 26 (C) | 166.5 |
| 27 (CH2) | 56.1 |
| 28 (CH3) | 20.5 |
