Spektraris NMR
Acid hydrolysis comp 3
Common Name: Acid hydrolysis comp 3
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H40O6/c1-15-11-24(34-25(32)19(15)14-29)28(4,33)22-8-7-20-18-6-5-16-12-17(30)13-23(31)27(16,3)21(18)9-10-26(20,22)2/h5,17-18,20-22,24,29-30,33H,6-14H2,1-4H3/t17-,18+,20+,21+,22+,24-,26+,27+,28-/m1/s1
InChIKey: InChIKey=LEZKGSCTSNJTQW-NPOCFICISA-N
Formula: C28H40O6
Molecular Weight: 472.614665
Exact Mass: 472.282489
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Ahmad, S., Yasmin, R., Malik, A. Chem Pharm Bull (1999) 47, 477-80
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) | 212 |
| 2 (CH2) | 49.8 |
| 3 (CH) | 68.6 |
| 4 (CH2) | 41.2 |
| 5 (C) | 135.3 |
| 6 (CH) | 126.4 |
| 7 (CH2) | 31.9 |
| 8 (CH) | 31.3 |
| 9 (CH) | 42 |
| 10 (C) | 48.7 |
| 11 (CH2) | 21.2 |
| 12 (CH2) | 39.7 |
| 13 (C) | 43.3 |
| 14 (CH) | 56.6 |
| 15 (CH2) | 24.2 |
| 16 (CH2) | 22.3 |
| 17 (CH) | 54.7 |
| 18 (CH3) | 13.6 |
| 19 (CH3) | 19 |
| 20 (C) | 75.6 |
| 21 (CH3) | 21.1 |
| 22 (CH) | 81.8 |
| 23 (CH2) | 32.1 |
| 24 (C) | 154.8 |
| 25 (C) | 124.9 |
| 26 (C) | 166.7 |
| 27 (CH2) | 57.2 |
| 28 (CH3) | 20.4 |
