Spektraris NMR
Ajugin
Common Name: Ajugin
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H38O6/c1-15-12-22(33-23(31)16(15)2)26(5)28(32)11-10-27(34-26)20-7-6-17-13-18(29)14-21(30)25(17,4)19(20)8-9-24(27,28)3/h6,18-20,22,29,32H,7-14H2,1-5H3/t18-,19+,20-,22-,24+,25+,26-,27-,28+/m1/s1
InChIKey: InChIKey=HWAGUKMIVWYXPY-VRIZFFRJSA-N
Formula: C28H38O6
Molecular Weight: 470.598783
Exact Mass: 470.266839
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Khan, P.M., Ahmad, S., Rubnawaz, H., Malik, A. Phytochemistry (1999) 51, 669-71
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) | 212.7 |
| 2 (CH2) | 47.4 |
| 3 (CH) | 68.1 |
| 4 (CH2) | 40.3 |
| 5 (C) | 134.9 |
| 6 (CH) | 125.5 |
| 7 (CH2) | 25.4 |
| 8 (CH) | 35.6 |
| 9 (CH) | 35.3 |
| 10 (C) | 52.6 |
| 11 (CH2) | 21.7 |
| 12 (CH2) | 34.1 |
| 13 (C) | 54.3 |
| 14 (C) | 85.6 |
| 15 (CH2) | 29.6 |
| 16 (CH2) | 36.4 |
| 17 (C) | 87.3 |
| 18 (CH3) | 18.5 |
| 19 (CH3) | 18 |
| 20 (C) | 78.4 |
| 21 (CH3) | 20.5 |
| 22 (CH) | 81.1 |
| 23 (CH2) | 31.9 |
| 24 (C) | 151.8 |
| 25 (C) | 120.8 |
| 26 (C) | 167.6 |
| 27 (CH3) | 11.7 |
| 28 (CH3) | 20.1 |
