Spektraris NMR
(5α,6α,7α,22R)-5,17,27-Trihydroxy-6,7:22,26-diepoxyergosta-2,24-diene-1,26-dione
Common Name: (5α,6α,7α,22R)-5,17,27-Trihydroxy-6,7:22,26-diepoxyergosta-2,24-diene-1,26-dione
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H38O7/c1-14-12-19(34-24(31)16(14)13-29)15(2)27(32)11-8-17-21-18(7-10-25(17,27)3)26(4)20(30)6-5-9-28(26,33)23-22(21)35-23/h5-6,15,17-19,21-23,29,32-33H,7-13H2,1-4H3/t15-,17+,18+,19-,21+,22+,23+,25+,26+,27+,28+/m1/s1
InChIKey: InChIKey=XOKCBESGXYESDY-LGZUTLPBSA-N
Formula: C28H38O7
Molecular Weight: 486.598188
Exact Mass: 486.261754
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Misra, L., Lal, P., Sangwan, R.S., Sangwan, N.S., Uniyal, G.C., Tuli, R. Phytochemistry (2005) 66, 2702-7
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) | 129.4 |
| 3 (CH) | 140.4 |
| 4 (CH2) | 37.7 |
| 5 (C) | 73.8 |
| 6 (CH) | 56.7 |
| 7 (CH) | 56.7 |
| 8 (CH) | 36 |
| 9 (CH) | 36.9 |
| 10 (C) | 51.8 |
| 11 (CH2) | 22.4 |
| 12 (CH2) | 37.7 |
| 13 (C) | 49.3 |
| 14 (CH) | 46.5 |
| 15 (CH2) | 23.3 |
| 16 (CH2) | 34 |
| 17 (C) | 84.6 |
| 18 (CH3) | 10 |
| 19 (CH3) | 15.3 |
| 20 (CH) | 44 |
| 21 (CH3) | 14.9 |
| 22 (CH) | 79.6 |
| 23 (CH2) | 33.3 |
| 24 (C) | 154.8 |
| 25 (C) | 126.9 |
| 26 (C) | 166.6 |
| 27 (CH2) | 56.7 |
| 28 (CH3) | 19.9 |
