Spektraris NMR
Withanolides 2
Common Name: Withanolides 2
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C32H42O10/c1-14-12-23(41-28(37)15(14)2)31(7,38)26-20(39-16(3)33)13-19-24-18(10-11-29(19,26)5)30(6)21(35)8-9-22(36)32(30)27(42-32)25(24)40-17(4)34/h8-9,18-20,22-27,36,38H,10-13H2,1-7H3/t18-,19-,20+,22-,23+,24+,25+,26-,27+,29-,30-,31-,32+/m0/s1
InChIKey: InChIKey=JAVLOXMQDBFUDW-UGHJCYSUSA-N
Formula: C32H42O10
Molecular Weight: 586.67111
Exact Mass: 586.277798
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) | 201.56 |
| 2 (CH) | 132.33 |
| 3 (CH) | 142 |
| 4 (CH) | 69.18 |
| 5 (C) | 66.86 |
| 6 (CH) | 62.34 |
| 7 (CH) | 74.32 |
| 8 (CH) | 33.34 |
| 9 (CH) | 42.89 |
| 10 (C) | 46.64 |
| 11 (CH2) | 21.75 |
| 12 (CH2) | 39.45 |
| 13 (C) | 44.13 |
| 14 (CH) | 52.56 |
| 15 (CH2) | 35.89 |
| 16 (CH) | 75.57 |
| 17 (CH) | 59.08 |
| 18 (CH3) | 14.28 |
| 19 (CH3) | 17.14 |
| 20 (C) | 74.49 |
| 21 (CH3) | 20.27 |
| 22 (CH) | 80.62 |
| 23 (CH2) | 31.03 |
| 24 (C) | 148.93 |
| 25 (C) | 122.37 |
| 26 (C) | 166.07 |
| 27 (CH3) | 12.23 |
| 28 (CH3) | 20.56 |
| 7a (C) | 170.72 |
| 7b (CH3) | 21.21 |
| 16a (C) | 170.49 |
| 16b (CH3) | 21.14 |
