Spektraris NMR
Ajugin D
Common Name: Ajugin D
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H40O8/c1-16-14-21(36-22(31)18(16)15-29)25(4,32)27(34)12-13-28(35)23(27,2)10-9-19-24(3)17(6-5-7-20(24)30)8-11-26(19,28)33/h8,19,21,29,32-35H,5-7,9-15H2,1-4H3/t19-,21-,23-,24+,25+,26+,27+,28+/m1/s1
InChIKey: InChIKey=YCPGHMDEIQEZJV-WQDTVZEUSA-N
Formula: C28H40O8
Molecular Weight: 504.613475
Exact Mass: 504.272318
NMR Solvent: C+M
MHz:
Calibration:
NMR references: 13C - Khan, P.M., Nawaz, H.R., Ahmad, S., Malik, A. Helv Chim Acta (1999) 82, 1423
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) | 217.8 |
| 2 (CH2) | 38.9 |
| 3 (CH2) | 26.8 |
| 4 (CH2) | 31.5 |
| 5 (C) | 142.1 |
| 6 (CH) | 124 |
| 7 (CH2) | 32 |
| 8 (C) | 79.1 |
| 9 (CH) | 39.9 |
| 10 (C) | 50.6 |
| 11 (CH2) | 21.7 |
| 12 (CH2) | 37.1 |
| 13 (C) | 54.2 |
| 14 (C) | 83 |
| 15 (CH2) | 32.9 |
| 16 (CH2) | 37.3 |
| 17 (C) | 87.4 |
| 18 (CH3) | 16.2 |
| 19 (CH3) | 19.1 |
| 20 (C) | 78.7 |
| 21 (CH3) | 21.3 |
| 22 (CH) | 83.2 |
| 23 (CH2) | 30.7 |
| 24 (C) | 157.3 |
| 25 (C) | 126 |
| 26 (C) | 168 |
| 27 (CH2) | 56.4 |
| 28 (CH3) | 20.4 |
