Spektraris NMR
Sapinmusaponin I
Common Name: Sapinmusaponin I
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C49H80O16/c1-22(2)19-25-20-26(42(58-10)62-25)27-13-17-49(9)29-11-12-31-46(5,6)32(15-16-47(31,7)28(29)14-18-48(27,49)8)64-45-41(65-44-40(57)37(54)34(51)24(4)61-44)38(55)35(52)30(63-45)21-59-43-39(56)36(53)33(50)23(3)60-43/h11,19,23-28,30-45,50-57H,12-18,20-21H2,1-10H3/t23-,24-,25+,26-,27-,28-,30+,31-,32-,33-,34-,35+,36+,37+,38-,39+,40+,41+,42-,43+,44-,45-,47+,48-,49+/m0/s1
InChIKey: InChIKey=ZAIDBNLLZLYWGI-CTGJJWJBSA-N
Formula: C49H80O16
Molecular Weight: 925.151798
Exact Mass: 924.544637
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Huang, H.C., Tsai, W.J., Morris-Natschke, S.L., Tokuda, H., Lee, K.H., Wu, Y.C., Kuo, Y.H. J Nat Prod (2006) 69, 763-7
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Tirucallanes; 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) | 38.5 |
| 2 (CH2) | 27.8 |
| 3 (CH) | 90.5 |
| 4 (C) | 40.3 |
| 5 (CH) | 52.8 |
| 6 (CH2) | 24.9 |
| 7 (CH) | 119.3 |
| 8 (C) | 147 |
| 9 (CH) | 50.1 |
| 10 (C) | 35.8 |
| 11 (CH2) | 18.7 |
| 12 (CH2) | 32.3 |
| 13 (C) | 44.8 |
| 14 (C) | 51.9 |
| 15 (CH2) | 35.3 |
| 16 (CH2) | 28.3 |
| 17 (CH) | 47.1 |
| 18 (CH3) | 23.6 |
| 19 (CH3) | 13.7 |
| 20 (CH) | 46.7 |
| 21 (CH) | 105.7 |
| 22 (CH2) | 36.7 |
| 23 (CH) | 74.5 |
| 24 (CH) | 128 |
| 25 (C) | 135.7 |
| 26 (CH3) | 25.8 |
| 27 (CH3) | 18.1 |
| 28 (CH3) | 28.1 |
| 29 (CH3) | 16.3 |
| 30 (CH3) | 27.9 |
| 1' (CH) | 105.6 |
| 2' (CH) | 79.5 |
| 3' (CH) | 78.8 |
| 4' (CH) | 72 |
| 5' (CH) | 76.3 |
| 6' (CH2) | 68.1 |
| 1'' (CH) | 101.8 |
| 2'' (CH) | 72.3 |
| 3'' (CH) | 72.4 |
| 4'' (CH) | 73.9 |
| 5'' (CH) | 69.8 |
| 6'' (CH3) | 18.1 |
| 1''' (CH) | 102.1 |
| 2''' (CH) | 72.2 |
| 3''' (CH) | 72.4 |
| 4''' (CH) | 74 |
| 5''' (CH) | 69.9 |
| 6''' (CH3) | 18.2 |
| 21a (CH3) | 54.4 |
