Spektraris NMR
Sapinmusaponin R
Common Name: Sapinmusaponin R
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C49H80O17/c1-22(2)18-24-19-25(42(59-9)62-24)26-12-16-49(8)28-10-11-31-46(4,5)32(14-15-47(31,6)27(28)13-17-48(26,49)7)65-45-41(38(56)34(52)29(20-50)63-45)66-44-40(58)37(55)35(53)30(64-44)21-60-43-39(57)36(54)33(51)23(3)61-43/h10,18,23-27,29-45,50-58H,11-17,19-21H2,1-9H3/t23-,24+,25-,26-,27-,29+,30+,31-,32-,33-,34+,35+,36+,37-,38-,39+,40+,41+,42+,43+,44-,45-,47+,48-,49+/m0/s1
InChIKey: InChIKey=OCKYPFQQFWGAQA-VDDGZFKYSA-N
Formula: C49H80O17
Molecular Weight: 941.151203
Exact Mass: 940.539551
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Huang, H.C., Tsai, W.J., Liaw, C.C., Wu, S.H., Wu, Y.C., Kuo, Y.H. Chem Pharm Bull (2007) 55, 1412-5
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Euphanes; 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) | 38.3 |
| 2 (CH2) | 27.8 |
| 3 (CH) | 91.5 |
| 4 (C) | 40.5 |
| 5 (CH) | 52.4 |
| 6 (CH2) | 24.9 |
| 7 (CH) | 119.3 |
| 8 (C) | 146.6 |
| 9 (CH) | 50.1 |
| 10 (C) | 35.8 |
| 11 (CH2) | 18.9 |
| 12 (CH2) | 33.7 |
| 13 (C) | 44.8 |
| 14 (C) | 52.3 |
| 15 (CH2) | 34.9 |
| 16 (CH2) | 28.7 |
| 17 (CH) | 49.7 |
| 18 (CH3) | 23.1 |
| 19 (CH3) | 13.6 |
| 20 (CH) | 49.6 |
| 21 (CH) | 109.2 |
| 22 (CH2) | 37.3 |
| 23 (CH) | 76.8 |
| 24 (CH) | 128.7 |
| 25 (C) | 135.5 |
| 26 (CH3) | 25.9 |
| 27 (CH3) | 17.9 |
| 28 (CH3) | 28 |
| 29 (CH3) | 16 |
| 30 (CH3) | 27.7 |
| 1' (CH) | 105.3 |
| 2' (CH) | 81 |
| 3' (CH) | 78.4 |
| 4' (CH) | 71.5 |
| 5' (CH) | 77.8 |
| 6' (CH2) | 63.1 |
| 1'' (CH) | 104.3 |
| 2'' (CH) | 76.3 |
| 3'' (CH) | 78.4 |
| 4'' (CH) | 71.9 |
| 5'' (CH) | 76.3 |
| 6'' (CH2) | 67.9 |
| 1''' (CH) | 102.1 |
| 2''' (CH) | 72.2 |
| 3''' (CH) | 72.4 |
| 4''' (CH) | 73.9 |
| 5''' (CH) | 69.7 |
| 6''' (CH3) | 18.1 |
| 21a (CH3) | 55.1 |
