Spektraris NMR
Coagulin S
Common Name: Coagulin S
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H42O10/c1-14-10-21(38-22(33)15(14)13-29)25(4,34)27(36)12-20(32)28(37)17-11-19(31)26(35)8-5-6-18(30)24(26,3)16(17)7-9-23(27,28)2/h16-17,19-21,29,31-32,34-37H,5-13H2,1-4H3/t16-,17+,19+,20-,21+,23+,24-,25-,26-,27-,28-/m0/s1
InChIKey: InChIKey=QIHKYOJKCDYVEC-ALBMBVGKSA-N
Formula: C28H42O10
Molecular Weight: 538.628166
Exact Mass: 538.277798
NMR Solvent: DMSO-d6
MHz:
Calibration:
NMR references: 13C - Nur-e-Alam, M., Yousaf, M., Qureshi, S., Baig, I., Nasim, S., Atta ur, R., Choudhary, M.I. Helv Chim Acta (2003) 86, 607-14
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) | 217.7 |
| 2 (CH2) | 40.1 |
| 3 (CH2) | 33.6 |
| 4 (CH2) | 35.6 |
| 5 (C) | 78.1 |
| 6 (CH) | 73.1 |
| 7 (CH2) | 32.7 |
| 8 (CH) | 33.4 |
| 9 (CH) | 30.3 |
| 10 (C) | 53.1 |
| 11 (CH2) | 22.9 |
| 12 (CH2) | 33.9 |
| 13 (C) | 55 |
| 14 (C) | 83.6 |
| 15 (CH) | 76.1 |
| 16 (CH2) | 48.2 |
| 17 (C) | 89.1 |
| 18 (CH3) | 20.2 |
| 19 (CH3) | 15.1 |
| 20 (C) | 79.3 |
| 21 (CH3) | 20 |
| 22 (CH) | 81.8 |
| 23 (CH2) | 32.8 |
| 24 (C) | 155.1 |
| 25 (C) | 127.1 |
| 26 (C) | 166.5 |
| 27 (CH2) | 56.3 |
| 28 (CH3) | 21 |
