Spektraris NMR
Withanolides 3
Common Name: Withanolides 3
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C32H42O9/c1-15-13-23(40-28(36)16(15)2)31(7,37)26-21(38-17(3)33)14-20-24-19(10-12-29(20,26)5)30(6)22(35)9-8-11-32(30)27(41-32)25(24)39-18(4)34/h8-9,19-21,23-27,37H,10-14H2,1-7H3/t19-,20-,21+,23+,24+,25+,26-,27+,29-,30-,31-,32+/m0/s1
InChIKey: InChIKey=CDGFYLJJLUCIAX-CNYWDHJGSA-N
Formula: C32H42O9
Molecular Weight: 570.671705
Exact Mass: 570.282883
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Minguzzi, S., Barata, L.E., Shin, Y.G., Jonas, P.F., Chai, H.B., Park, E.J., Pezzuto, J.M., Cordell, G.A. Phytochemistry (2002) 59, 635-41
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) | 202.4 |
| 2 (CH) | 129.3 |
| 3 (CH) | 144.2 |
| 4 (CH2) | 32.5 |
| 5 (C) | 64.9 |
| 6 (CH) | 63.8 |
| 7 (CH) | 74.6 |
| 8 (CH) | 33.8 |
| 9 (CH) | 43.5 |
| 10 (C) | 47.8 |
| 11 (CH2) | 23.7 |
| 12 (CH2) | 40.2 |
| 13 (C) | 43.5 |
| 14 (CH) | 52.7 |
| 15 (CH2) | 35.9 |
| 16 (CH) | 75.8 |
| 17 (CH) | 59.3 |
| 18 (CH3) | 14.7 |
| 19 (CH3) | 15.4 |
| 20 (C) | 74.7 |
| 21 (CH3) | 20.6 |
| 22 (CH) | 80.8 |
| 23 (CH2) | 31.4 |
| 24 (C) | 148.8 |
| 25 (C) | 122.3 |
| 26 (C) | 166 |
| 27 (CH3) | 12.7 |
| 28 (CH3) | 20.9 |
| 7a (C) | 171.6 |
| 7b (CH3) | 21.7 |
| 16a (C) | 170.3 |
| 16b (CH3) | 21.5 |
