Spektraris NMR
Randiasaponin III
Common Name: Randiasaponin III
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C47H76O18/c1-21-10-15-47(41(58)65-40-34(56)32(54)30(52)25(19-49)62-40)17-16-44(5)22(37(47)46(21,7)59)8-9-27-43(4)13-12-28(42(2,3)26(43)11-14-45(27,44)6)63-38-35(57)36(23(50)20-60-38)64-39-33(55)31(53)29(51)24(18-48)61-39/h8,21,23-40,48-57,59H,9-20H2,1-7H3/t21-,23-,24-,25-,26+,27-,28+,29-,30-,31+,32+,33-,34-,35+,36-,37-,38+,39+,40+,43+,44-,45-,46-,47+/m1/s1
InChIKey: InChIKey=RJERVICEUNVSDW-KMCSKOFMSA-N
Formula: C47H76O18
Molecular Weight: 929.097373
Exact Mass: 928.503166
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Sahpaz, S., Gupta, M.P., Hostettmann, K. Phytochemistry (2000) 54, 77-84
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Ursanes; 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 (CH2) | 39.9 |
| 2 (CH2) | 27.05 |
| 3 (CH) | 90.56 |
| 4 (C) | 40.2 |
| 5 (CH) | 57.03 |
| 6 (CH2) | 19.44 |
| 7 (CH2) | 34.14 |
| 8 (C) | 41.23 |
| 9 (CH) | 48.59 |
| 10 (C) | 37.84 |
| 11 (CH2) | 24.73 |
| 12 (CH) | 129.66 |
| 13 (C) | 139.5 |
| 14 (C) | 42.59 |
| 15 (CH2) | 29.63 |
| 16 (CH2) | 26.51 |
| 17 (C) | 49.41 |
| 18 (CH) | 54.88 |
| 19 (C) | 73.63 |
| 20 (CH) | 42.87 |
| 21 (CH2) | 27.19 |
| 22 (CH2) | 38.24 |
| 23 (CH3) | 28.59 |
| 24 (CH3) | 17.06 |
| 25 (CH3) | 16.06 |
| 26 (CH3) | 17.61 |
| 27 (CH3) | 24.73 |
| 28 (C) | 178.46 |
| 29 (CH3) | 27.14 |
| 30 (CH3) | 16.63 |
| 1' (CH) | 107.01 |
| 2' (CH) | 72.04 |
| 3' (CH) | 83.8 |
| 4' (CH) | 69.46 |
| 5' (CH2) | 66.62 |
| 1'' (CH) | 105.3 |
| 2'' (CH) | 75.25 |
| 3'' (CH) | 77.8 |
| 4'' (CH) | 71.13 |
| 5'' (CH) | 77.56 |
| 6'' (CH2) | 62.34 |
| 1''' (CH) | 95.7 |
| 2''' (CH) | 73.78 |
| 3''' (CH) | 78.45 |
| 4''' (CH) | 71.05 |
| 5''' (CH) | 78.2 |
| 6''' (CH2) | 62.39 |
