Spektraris NMR
Sapinmusaponin O
Common Name: Sapinmusaponin O
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C42H72O12/c1-21(2)11-10-16-41(8,50)24-14-18-40(7)23(24)12-13-26-39(6)17-15-29(38(4,5)27(39)19-28(44)42(26,40)9)53-37-35(33(48)31(46)25(20-43)52-37)54-36-34(49)32(47)30(45)22(3)51-36/h11,22-37,43-50H,10,12-20H2,1-9H3/t22-,23+,24-,25+,26+,27-,28-,29-,30-,31+,32+,33-,34+,35+,36-,37-,39+,40+,41-,42-/m0/s1
InChIKey: InChIKey=WTZRMMRIVFYQRE-WRRMIIHISA-N
Formula: C42H72O12
Molecular Weight: 769.015501
Exact Mass: 768.502378
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Huang, H.C., Wu, M.D., Tsai, W.J., Liao, S.C., Liaw, C.C., Hsu, L.C., Wu, Y.C., Kuo, Y.H. Phytochemistry (2008) 69, 1609-16
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Dammaranes; 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) | 39.5 |
| 2 (CH2) | 27.9 |
| 3 (CH) | 88.6 |
| 4 (C) | 29.5 |
| 5 (CH) | 54.2 |
| 6 (CH2) | 29.1 |
| 7 (CH) | 76.7 |
| 8 (C) | 46.6 |
| 9 (CH) | 46 |
| 10 (C) | 36.8 |
| 11 (CH2) | 22 |
| 12 (CH2) | 27 |
| 13 (CH) | 42.8 |
| 14 (C) | 50.2 |
| 15 (CH2) | 35.5 |
| 16 (CH2) | 25.2 |
| 17 (CH) | 51.7 |
| 18 (CH3) | 18.6 |
| 19 (CH3) | 16.6 |
| 20 (C) | 74.7 |
| 21 (CH3) | 27.9 |
| 22 (CH2) | 36.8 |
| 23 (CH2) | 23.3 |
| 24 (CH) | 126.2 |
| 25 (C) | 130.7 |
| 26 (CH3) | 25.7 |
| 27 (CH3) | 17.7 |
| 28 (CH3) | 27.9 |
| 29 (CH3) | 17.1 |
| 30 (CH3) | 10.5 |
| 1' (CH) | 105.4 |
| 2' (CH) | 79.9 |
| 3' (CH) | 78.2 |
| 4' (CH) | 72.1 |
| 5' (CH) | 77.7 |
| 6' (CH2) | 62.9 |
| 1'' (CH) | 101.7 |
| 2'' (CH) | 72.5 |
| 3'' (CH) | 72.4 |
| 4'' (CH) | 74.1 |
| 5'' (CH) | 69.6 |
| 6'' (CH3) | 17.1 |
