Spektraris NMR
Withajardins D
Common Name: Withajardins D
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H40O8/c1-16(31)37-21-8-9-23(32)28(5)17-10-11-26(3)29(35,18(17)6-7-19(21)28)12-13-30(26,36)20-14-25(2)24(33)38-22(20)15-27(25,4)34/h7-9,17-18,20-22,34-36H,6,10-15H2,1-5H3/t17-,18+,20?,21-,22+,25-,26-,27-,28+,29+,30-/m0/s1
InChIKey: InChIKey=TZTCQFFAALCAJB-KOUQFLQISA-N
Formula: C30H40O8
Molecular Weight: 528.634946
Exact Mass: 528.272318
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Luis, J.G., Echeverri, F., Quinones, W., Gonzalez, A.G., Torres, F., Cardona, G., Archbold, R., Perales, A. Tetrahedron (1994) 50, 1217-26
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) | 202.39 |
| 2 (CH) | 130.83 |
| 3 (CH) | 140 |
| 4 (CH) | 70.2 |
| 5 (C) | 134.33 |
| 6 (CH) | 133.16 |
| 7 (CH2) | 25.01 |
| 8 (CH) | 36.15 |
| 9 (CH) | 36.32 |
| 10 (C) | 49.36 |
| 11 (CH2) | 21.51 |
| 12 (CH2) | 26.41 |
| 13 (C) | 50.67 |
| 14 (C) | 86.8 |
| 15 (CH2) | 33.7 |
| 16 (CH2) | 35.9 |
| 17 (C) | 85.09 |
| 18 (CH3) | 19.91 |
| 19 (CH3) | 21.36 |
| 20 (CH) | 41.25 |
| 21 (CH2) | 27.12 |
| 22 (CH) | 77 |
| 23 (CH2) | 41.67 |
| 24 (C) | 70.27 |
| 25 (C) | 47.8 |
| 26 (C) | 178.29 |
| 27 (CH3) | 14.44 |
| 28 (CH3) | 27.49 |
| 4a (C) | 170.2 |
| 4b (CH3) | 21.61 |
