Spektraris NMR
Coagulin P peracetate
Common Name: Coagulin P peracetate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C44H58O16/c1-21-16-36(60-40(51)30(21)19-53-22(2)45)44(9,52)34-13-12-31-29-11-10-27-17-28(18-35(50)43(27,8)32(29)14-15-42(31,34)7)58-41-39(57-26(6)49)38(56-25(5)48)37(55-24(4)47)33(59-41)20-54-23(3)46/h10,12,28-29,32-34,36-39,41,52H,11,13-20H2,1-9H3/t28-,29+,32+,33-,34+,36-,37-,38+,39-,41-,42+,43+,44-/m1/s1
InChIKey: InChIKey=JIJUJQYLNWYISH-PAKXQNBXSA-N
Formula: C44H58O16
Molecular Weight: 842.923422
Exact Mass: 842.372486
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Atta ur, R., Shabbir, M., Yousaf, M., Qureshi, S., e-Shahwar, D., Naz, A., Choudhary, M.I. Phytochemistry (1999) 52, 1361-4
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) | 209.3 |
| 2 (CH2) | 46.5 |
| 3 (CH) | 77.1 |
| 4 (CH2) | 38.4 |
| 5 (C) | 133.7 |
| 6 (CH) | 126.3 |
| 7 (CH2) | 23.2 |
| 8 (CH) | 41.9 |
| 9 (CH) | 36.6 |
| 10 (C) | 52.7 |
| 11 (CH2) | 21.9 |
| 12 (CH2) | 29.2 |
| 13 (C) | 48 |
| 14 (C) | 153 |
| 15 (CH) | 118.3 |
| 16 (CH2) | 30.4 |
| 17 (CH) | 57.3 |
| 18 (CH3) | 18.7 |
| 19 (CH3) | 19.2 |
| 20 (C) | 74.6 |
| 21 (CH3) | 20.5 |
| 22 (CH) | 81.1 |
| 23 (CH2) | 32 |
| 24 (C) | 156.3 |
| 25 (C) | 122.1 |
| 26 (C) | 164.1 |
| 27 (CH2) | 57.9 |
| 28 (CH3) | 20.5 |
| 1' (CH) | 100.2 |
| 2' (CH) | 71.5 |
| 3' (CH) | 72.8 |
| 4' (CH) | 68.5 |
| 5' (CH) | 71.9 |
| 6' (CH2) | 62.1 |
| 27a (C) | 170.5 |
| 27b (CH3) | 20.8 |
| 2'a (C) | 170.1 |
| 2'b (CH3) | 20.7 |
| 3'a (C) | 169.3 |
| 3'b (CH3) | 20.6 |
| 4'a (C) | 169.1 |
| 4'b (CH3) | 20.6 |
| 6'a (C) | 170.7 |
| 6'b (CH3) | 20.5 |
