Spektraris NMR
16,24-Cyclo-13,14-secoergost-2-ene-18,26-dioic Acid 14:17,14:27-Diepoxy-5,13,20,22-tetrahydroxy-1,15-dioxo- -lactone -Lactone
Common Name: 16,24-Cyclo-13,14-secoergost-2-ene-18,26-dioic Acid 14:17,14:27-Diepoxy-5,13,20,22-tetrahydroxy-1,15-dioxo- -lactone -Lactone
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H32O10/c1-22-11-17-24(3)28-18(22)19(30)27(38-28,35-12-15(22)20(31)36-17)14-6-9-25(33)8-4-5-16(29)23(25,2)13(14)7-10-26(28,34)21(32)37-24/h4-5,13-15,17-18,33-34H,6-12H2,1-3H3/t13-,14+,15-,17+,18?,22+,23-,24-,25-,26?,27?,28-/m0/s1
InChIKey: InChIKey=YLSUZBFZMRUNLW-IBXLOAICSA-N
Formula: C28H32O10
Molecular Weight: 528.548759
Exact Mass: 528.199547
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Choudhary, M.I., Yousaf, S., Ahmed, S., Yasmeen, K. Chem Biodiversity (2005) 2, 1164-73
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) | 207.4 |
| 2 (CH) | 127.7 |
| 3 (CH) | 146.3 |
| 4 (CH2) | 36.6 |
| 5 (C) | 76.4 |
| 6 (CH2) | 42.2 |
| 7 (CH2) | 29.6 |
| 8 (CH) | 37.3 |
| 9 (CH) | 34.2 |
| 10 (C) | 50 |
| 11 (CH2) | 24.9 |
| 12 (CH2) | 23.5 |
| 13 (C) | 80.1 |
| 14 (C) | 107 |
| 15 (C) | 210.2 |
| 16 (CH) | 56.2 |
| 17 (C) | 80 |
| 18 (C) | 170.1 |
| 19 (CH3) | 21.5 |
| 20 (C) | 80.3 |
| 21 (CH3) | 26.5 |
| 22 (CH) | 76.8 |
| 23 (CH2) | 33 |
| 24 (C) | 31 |
| 25 (CH) | 50.8 |
| 26 (C) | 166.9 |
| 27 (CH2) | 60.6 |
| 28 (CH3) | 19.2 |
