Spektraris NMR
Coagulin M
Common Name: Coagulin M
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H40O7/c1-15-12-22(34-23(32)16(15)14-29)26(4)19-8-11-28(35-26)18-13-21(31)27(33)9-5-6-20(30)25(27,3)17(18)7-10-24(19,28)2/h17-19,21-22,29,31,33H,5-14H2,1-4H3/t17-,18+,19+,21+,22+,24+,25-,26-,27-,28+/m0/s1
InChIKey: InChIKey=YWJMSSUOWWLAFE-CNFVDQEHSA-N
Formula: C28H40O7
Molecular Weight: 488.61407
Exact Mass: 488.277404
NMR Solvent: DMSO-d6
MHz:
Calibration:
NMR references: 13C - Atta ur, R., Choudhary, M.I., Yousaf, M., Gul, W., Qureshi, S. Chem Pharm Bull (1998) 46, 1853-6
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) | 217.4 |
| 2 (CH2) | 39.5 |
| 3 (CH2) | 31.4 |
| 4 (CH2) | 31.6 |
| 5 (C) | 74.1 |
| 6 (CH) | 71.1 |
| 7 (CH2) | 33.1 |
| 8 (CH) | 30.9 |
| 9 (CH) | 39.2 |
| 10 (C) | 51.7 |
| 11 (CH2) | 20.3 |
| 12 (CH2) | 39.8 |
| 13 (C) | 47.2 |
| 14 (C) | 83 |
| 15 (CH2) | 20.7 |
| 16 (CH2) | 31.5 |
| 17 (CH) | 48.7 |
| 18 (CH3) | 14.3 |
| 19 (CH3) | 14.7 |
| 20 (C) | 74.2 |
| 21 (CH3) | 16.9 |
| 22 (CH) | 81.2 |
| 23 (CH2) | 30.2 |
| 24 (C) | 154.1 |
| 25 (C) | 125.5 |
| 26 (C) | 165.1 |
| 27 (CH2) | 54.5 |
| 28 (CH3) | 19.8 |
