Spektraris NMR
Coagulin F
Common Name: Coagulin F
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H36O5/c1-16-14-23(32-24(31)18(16)15-29)27(4)21-11-13-28(33-27)20-9-8-17-6-5-7-22(30)26(17,3)19(20)10-12-25(21,28)2/h5-6,8,19-21,23,29H,7,9-15H2,1-4H3/t19-,20+,21+,23+,25+,26-,27-,28+/m0/s1
InChIKey: InChIKey=XLKFUJPNXPVFRF-LHDXNQTOSA-N
Formula: C28H36O5
Molecular Weight: 452.583497
Exact Mass: 452.256274
NMR Solvent: DMSO-d6
MHz:
Calibration:
NMR references: 13C - Atta-ur-Rahman, A., Choudhary, M.I., Qureshi, S., Gul, W., Yousaf, M. J Nat Prod (1998) 61, 812-4
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) | 210.1 |
| 2 (CH2) | 39.4 |
| 3 (CH) | 127.4 |
| 4 (CH) | 128.7 |
| 5 (C) | 140.4 |
| 6 (CH) | 121.6 |
| 7 (CH2) | 31.5 |
| 8 (CH) | 33.6 |
| 9 (CH) | 33.2 |
| 10 (C) | 48.8 |
| 11 (CH2) | 21.9 |
| 12 (CH2) | 25.2 |
| 13 (C) | 47.1 |
| 14 (C) | 82.4 |
| 15 (CH2) | 29.7 |
| 16 (CH2) | 30.2 |
| 17 (CH) | 48.9 |
| 18 (CH3) | 19.7 |
| 19 (CH3) | 16.3 |
| 20 (C) | 74.7 |
| 21 (CH3) | 19.8 |
| 22 (CH) | 81.3 |
| 23 (CH2) | 31.8 |
| 24 (C) | 154 |
| 25 (C) | 125.5 |
| 26 (C) | 165 |
| 27 (CH2) | 54.5 |
| 28 (CH3) | 20.7 |
