Spektraris NMR
Withatatulin D
Common Name: Withatatulin D
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H40O7/c1-14-10-21(35-25(33)15(14)2)17(13-29)19-8-7-18-16-11-24(32)28(34)9-5-6-22(30)27(28,4)20(16)12-23(31)26(18,19)3/h5-6,16-21,23-24,29,31-32,34H,7-13H2,1-4H3/t16-,17-,18-,19+,20-,21+,23+,24+,26-,27-,28-/m0/s1
InChIKey: InChIKey=PXBJIGCBUIUIPR-OOHVVAOXSA-N
Formula: C28H40O7
Molecular Weight: 488.61407
Exact Mass: 488.277404
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Yang, B.Y., Wang, Q.H., Xia, Y.G., Feng, W.S., Kuang, H.X. Helv Chim Acta (2008) 91, 964-71
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) | 207.3 |
| 2 (CH) | 128.9 |
| 3 (CH) | 144 |
| 4 (CH2) | 36.5 |
| 5 (C) | 78.2 |
| 6 (CH) | 75.2 |
| 7 (CH2) | 33.9 |
| 8 (CH) | 30.5 |
| 9 (CH) | 40.9 |
| 10 (C) | 52.8 |
| 11 (CH2) | 33.6 |
| 12 (CH) | 80 |
| 13 (C) | 49.7 |
| 14 (CH) | 55.3 |
| 15 (CH2) | 24.9 |
| 16 (CH2) | 28.8 |
| 17 (CH) | 49.3 |
| 18 (CH3) | 8.3 |
| 19 (CH3) | 16.1 |
| 20 (CH) | 47.5 |
| 21 (CH2) | 60.5 |
| 22 (CH) | 79.6 |
| 23 (CH2) | 33.3 |
| 24 (C) | 153.3 |
| 25 (C) | 122 |
| 26 (C) | 169.5 |
| 27 (CH3) | 12.4 |
| 28 (CH3) | 20.4 |
