Spektraris NMR
ajugin A
Common Name: ajugin A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H38O6/c1-16-17(15-29)14-23(34-24(16)31)27(4,32)21-11-13-28(33)20-9-8-18-6-5-7-22(30)26(18,3)19(20)10-12-25(21,28)2/h5-6,8,19-21,23,29,32-33H,7,9-15H2,1-4H3/t19-,20+,21-,23+,25+,26-,27+,28+/m0/s1
InChIKey: InChIKey=CMYBEXMBTPRVQX-HZRISEJCSA-N
Formula: C28H38O6
Molecular Weight: 470.598783
Exact Mass: 470.266839
NMR Solvent: C+M
MHz:
Calibration:
NMR references: 13C - Khan, P.M., Malik, A., Ahmad, S., Nawaz, H.R. J Nat Prod (1999) 62, 1290-2
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) | 211.6 |
| 2 (CH2) | 39.5 |
| 3 (CH) | 127.4 |
| 4 (CH) | 129.1 |
| 5 (C) | 140.4 |
| 6 (CH) | 121.3 |
| 7 (CH2) | 37.8 |
| 8 (CH) | 35.5 |
| 9 (CH) | 34 |
| 10 (C) | 53.9 |
| 11 (CH2) | 20.8 |
| 12 (CH2) | 29.6 |
| 13 (C) | 49.3 |
| 14 (C) | 84.4 |
| 15 (CH2) | 24.5 |
| 16 (CH2) | 35.7 |
| 17 (CH) | 49.6 |
| 18 (CH3) | 16.1 |
| 19 (CH3) | 18.5 |
| 20 (C) | 79 |
| 21 (CH3) | 20 |
| 22 (CH) | 81.6 |
| 23 (CH2) | 31.8 |
| 24 (C) | 152 |
| 25 (C) | 121 |
| 26 (C) | 166.5 |
| 27 (CH3) | 11.6 |
| 28 (CH2) | 61.9 |
