Spektraris NMR
4b,7b ,20R-Trihydroxy-1-oxowitha-2,5-dien-22,26-olide
Common Name: 4b,7b ,20R-Trihydroxy-1-oxowitha-2,5-dien-22,26-olide
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H40O6/c1-14-12-23(34-25(32)15(14)2)28(5,33)21-8-6-16-24-17(10-11-26(16,21)3)27(4)18(13-20(24)30)19(29)7-9-22(27)31/h7,9,13-17,19-21,23-24,29-30,33H,6,8,10-12H2,1-5H3/t14-,15+,16-,17-,19-,20-,21-,23+,24-,26-,27+,28+/m0/s1
InChIKey: InChIKey=CGYUTYKMMISEJC-KIUFSACGSA-N
Formula: C28H40O6
Molecular Weight: 472.614665
Exact Mass: 472.282489
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Gu, J.Q., Li, W., Kang, Y.H., Su, B.N., Fong, H.H., van Breemen, R.B., Pezzuto, J.M., Kinghorn, A.D. Chem Pharm Bull (2003) 51, 530-9
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) | 203.4 |
| 2 (CH) | 128.5 |
| 3 (CH) | 146 |
| 4 (CH) | 69.2 |
| 5 (C) | 142 |
| 6 (CH) | 132.5 |
| 7 (CH) | 64.1 |
| 8 (CH) | 38.3 |
| 9 (CH) | 36.2 |
| 10 (C) | 50.7 |
| 11 (CH2) | 22.4 |
| 12 (CH2) | 40.6 |
| 13 (C) | 43.2 |
| 14 (CH) | 50.8 |
| 15 (CH2) | 23.5 |
| 16 (CH2) | 24.5 |
| 17 (CH) | 55.5 |
| 18 (CH3) | 14.3 |
| 19 (CH3) | 21.8 |
| 20 (C) | 75.2 |
| 21 (CH3) | 21 |
| 22 (CH) | 81.2 |
| 23 (CH2) | 31.8 |
| 24 (CH) | 31.8 |
| 25 (CH) | 40.4 |
| 26 (C) | 176.2 |
| 27 (CH3) | 14.5 |
| 28 (CH3) | 21.1 |
