Spektraris NMR
Coagulin O
Common Name: Coagulin O
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C34H50O11/c1-16-12-25(45-29(40)17(16)2)33(5,41)23-9-11-34(42)21-7-6-18-13-19(43-30-28(39)27(38)26(37)22(15-35)44-30)14-24(36)32(18,4)20(21)8-10-31(23,34)3/h6,19-23,25-28,30,35,37-39,41-42H,7-15H2,1-5H3/t19-,20+,21-,22-,23+,25-,26-,27+,28-,30-,31-,32+,33-,34-/m1/s1
InChIKey: InChIKey=ZGFSMKCODQJWHY-DKZVLZAESA-N
Formula: C34H50O11
Molecular Weight: 634.755512
Exact Mass: 634.335312
NMR Solvent: C5D5N
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) | 210.5 |
| 2 (CH2) | 46.5 |
| 3 (CH) | 75.3 |
| 4 (CH2) | 38.2 |
| 5 (C) | 134.2 |
| 6 (CH) | 126.6 |
| 7 (CH2) | 22.3 |
| 8 (CH) | 38.4 |
| 9 (CH) | 36.2 |
| 10 (C) | 53 |
| 11 (CH2) | 21.9 |
| 12 (CH2) | 31.9 |
| 13 (C) | 49.4 |
| 14 (C) | 83.8 |
| 15 (CH2) | 22.3 |
| 16 (CH2) | 41.2 |
| 17 (CH) | 56.1 |
| 18 (CH3) | 18.1 |
| 19 (CH3) | 19 |
| 20 (C) | 78.3 |
| 21 (CH3) | 21.5 |
| 22 (CH) | 82 |
| 23 (CH2) | 32.5 |
| 24 (C) | 149.8 |
| 25 (C) | 121.4 |
| 26 (C) | 166.3 |
| 27 (CH3) | 12.5 |
| 28 (CH3) | 19.9 |
| 1' (CH) | 102.6 |
| 2' (CH) | 74.8 |
| 3' (CH) | 78.2 |
| 4' (CH) | 71.3 |
| 5' (CH) | 78.1 |
| 6' (CH2) | 62.4 |
