Spektraris NMR
Withanolides 1
Common Name: Withanolides 1
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H40O8/c1-14-13-22(37-26(34)15(14)2)29(6,35)19-8-7-17-23-18(11-12-27(17,19)4)28(5)20(32)9-10-21(33)30(28)25(38-30)24(23)36-16(3)31/h9-10,17-19,21-25,33,35H,7-8,11-13H2,1-6H3/t17-,18-,19-,21-,22+,23-,24+,25+,27-,28-,29+,30+/m0/s1
InChIKey: InChIKey=SHUUIGOWNXWQBK-RYJNYAFDSA-N
Formula: C30H40O8
Molecular Weight: 528.634946
Exact Mass: 528.272318
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) | 201.13 |
| 2 (CH) | 132.33 |
| 3 (CH) | 141.57 |
| 4 (CH) | 69.3 |
| 5 (C) | 67.02 |
| 6 (CH) | 62.41 |
| 7 (CH) | 74.56 |
| 8 (CH) | 34.06 |
| 9 (CH) | 43.32 |
| 10 (C) | 46.87 |
| 11 (CH2) | 22.12 |
| 12 (CH2) | 39.47 |
| 13 (C) | 43.52 |
| 14 (CH) | 55.52 |
| 15 (CH2) | 25.55 |
| 16 (CH2) | 29.69 |
| 17 (CH) | 53.82 |
| 18 (CH3) | 13.45 |
| 19 (CH3) | 17.18 |
| 20 (C) | 74.96 |
| 21 (CH3) | 20.8 |
| 22 (CH) | 80.82 |
| 23 (CH2) | 31.48 |
| 24 (C) | 148.82 |
| 25 (C) | 121.99 |
| 26 (C) | 165.96 |
| 27 (CH3) | 12.46 |
| 28 (CH3) | 20.55 |
| 7a (C) | 171.25 |
| 7b (CH3) | 21.52 |
