Spektraris NMR
5α,8β-Epidioxyergosta-6,22-dien-3?-yl stearate
Common Name: 5α,8β-Epidioxyergosta-6,22-dien-3?-yl stearate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C46H78O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-42(47)48-38-28-31-44(7)41-29-30-43(6)39(37(5)25-24-36(4)35(2)3)26-27-40(43)46(41)33-32-45(44,34-38)49-50-46/h24-25,32-33,35-41H,8-23,26-31,34H2,1-7H3/b25-24+/t36-,37+,38-,39+,40+,41?,43+,44+,45+,46-/m0/s1
InChIKey: InChIKey=AAVOORLCDILPHX-XWCDGIIGSA-N
Formula: C46H78O4
Molecular Weight: 695.11085
Exact Mass: 694.590011
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Woldemichael, G.M., Franzblau, S.G., Zhang, F., Wang, Y., Timmermann, B.N. Planta Med (2003) 69, 628-31
Species:
Notes: Family : Steroids, Type : Ergostanes; 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 (CH2) | 34.7 |
| 2 (CH2) | 30.1 |
| 3 (CH) | 69.5 |
| 4 (CH2) | 36.9 |
| 5 (C) | 82.1 |
| 6 (CH) | 135.4 |
| 7 (CH) | 130.7 |
| 8 (C) | 79.4 |
| 9 (CH) | 51.1 |
| 10 (C) | 37 |
| 11 (CH2) | 20.6 |
| 12 (CH2) | 39.3 |
| 13 (C) | 44.5 |
| 14 (CH) | 51.7 |
| 15 (CH2) | 23.4 |
| 16 (CH2) | 28.6 |
| 17 (CH) | 56.2 |
| 18 (CH3) | 12.9 |
| 19 (CH3) | 18.2 |
| 20 (CH) | 39.7 |
| 21 (CH3) | 20.9 |
| 22 (CH) | 135.2 |
| 23 (CH) | 132.3 |
| 24 (CH) | 42.8 |
| 25 (CH) | 33 |
| 26 (CH3) | 19.6 |
| 27 (CH3) | 19.9 |
| 3a (C) | 178.5 |
| 3b (CH2) | 33.8 |
| 3c (CH2) | 24.7 |
| 3d (CH2) | 29.7 |
| 3e (CH2) | 29.7 |
| 3f (CH2) | 29.7 |
| 3g (CH2) | 29.7 |
| 3h (CH2) | 29.7 |
| 3i (CH2) | 29.7 |
| 3j (CH2) | 29.7 |
| 3k (CH2) | 29.7 |
| 3l (CH2) | 29.7 |
| 3m (CH2) | 29.7 |
| 3n (CH2) | 29.7 |
| 3o (CH2) | 29.7 |
| 3p (CH2) | 29.7 |
| 3q (CH2) | 29.7 |
| 3r (CH3) | 14.1 |
| 24a (CH3) | 17.5 |
