Spektraris NMR
Sapinmusaponin Q
Common Name: Sapinmusaponin Q
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C43H70O13/c1-21(2)17-22-18-23(37(51-8)52-22)24-11-15-43(7)26-9-10-29-40(3,4)30(13-14-41(29,5)25(26)12-16-42(24,43)6)55-39-36(34(49)32(47)28(20-45)54-39)56-38-35(50)33(48)31(46)27(19-44)53-38/h9,17,22-25,27-39,44-50H,10-16,18-20H2,1-8H3/t22-,23+,24+,25+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36-,37-,38+,39+,41-,42+,43-/m1/s1
InChIKey: InChIKey=SPDAIFHPZCHBGZ-RWPHZIOBSA-N
Formula: C43H70O13
Molecular Weight: 795.00976
Exact Mass: 794.481642
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) | 38.4 |
| 2 (CH2) | 28.7 |
| 3 (CH) | 90.3 |
| 4 (C) | 40.5 |
| 5 (CH) | 52.4 |
| 6 (CH2) | 24.8 |
| 7 (CH) | 119.4 |
| 8 (C) | 146.6 |
| 9 (CH) | 50.2 |
| 10 (C) | 35.7 |
| 11 (CH2) | 18.9 |
| 12 (CH2) | 33.7 |
| 13 (C) | 44.8 |
| 14 (C) | 52.3 |
| 15 (CH2) | 34.9 |
| 16 (CH2) | 27.7 |
| 17 (CH) | 49.7 |
| 18 (CH3) | 23.1 |
| 19 (CH3) | 13.6 |
| 20 (CH) | 49.6 |
| 21 (CH) | 109.2 |
| 22 (CH2) | 37.4 |
| 23 (CH) | 76.7 |
| 24 (CH) | 128.7 |
| 25 (C) | 135.4 |
| 26 (CH3) | 25.9 |
| 27 (CH3) | 17.9 |
| 28 (CH3) | 28 |
| 29 (CH3) | 16 |
| 30 (CH3) | 27.6 |
| 1' (CH) | 105.3 |
| 2' (CH) | 81.2 |
| 3' (CH) | 78.4 |
| 4' (CH) | 71.8 |
| 5' (CH) | 77.8 |
| 6' (CH2) | 63 |
| 1'' (CH) | 104.5 |
| 2'' (CH) | 76.3 |
| 3'' (CH) | 77.6 |
| 4'' (CH) | 71.5 |
| 5'' (CH) | 78.2 |
| 6'' (CH2) | 62.7 |
| 21a (CH3) | 55.1 |
