Spektraris NMR
Tomentoside III
Common Name: Tomentoside III
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C39H60O10/c1-9-11-28(41)47-25-19-45-34(32(43)31(25)42)49-27-12-13-39-20-38(39)15-14-36(7)30-21(3)16-29(44-10-2)48-24(30)18-37(36,8)26(38)17-23(46-22(4)40)33(39)35(27,5)6/h9,11,21,23-27,29-34,42-43H,10,12-20H2,1-8H3/b11-9+/t21-,23+,24+,25-,26+,27+,29-,30+,31+,32-,33+,34+,36-,37+,38+,39-/m1/s1
InChIKey: InChIKey=XJNDUJSHRLWXJQ-OUYQTKDDSA-N
Formula: C39H60O10
Molecular Weight: 688.889194
Exact Mass: 688.418648
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Radwan, M.M., Farooq, A., El-Sebakhy, N.A., Asaad, A.M., Toaima, S.M., Kingston, D.G. J Nat Prod (2004) 67, 487-90
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Cycloartanes; 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) | 31.9 |
| 2 (CH2) | 29.9 |
| 3 (CH) | 87.6 |
| 4 (C) | 42.2 |
| 5 (CH) | 56.6 |
| 6 (CH) | 70.3 |
| 7 (CH2) | 38.1 |
| 8 (CH) | 49.9 |
| 9 (C) | 21 |
| 10 (C) | 28.1 |
| 11 (CH2) | 25.9 |
| 12 (CH2) | 33 |
| 13 (C) | 44.8 |
| 14 (C) | 46 |
| 15 (CH2) | 43.3 |
| 16 (CH) | 70.5 |
| 17 (CH) | 44.5 |
| 18 (CH3) | 19.8 |
| 19 (CH2) | 27.8 |
| 20 (CH) | 25.6 |
| 21 (CH3) | 20.6 |
| 22 (CH2) | 33.2 |
| 23 (CH) | 99.1 |
| 28 (CH3) | 19.3 |
| 29 (CH3) | 26.7 |
| 30 (CH3) | 16.4 |
| 1' (CH) | 107.4 |
| 2' (CH) | 75.1 |
| 3' (CH) | 75.7 |
| 4' (CH) | 72.9 |
| 5' (CH2) | 63.4 |
| 6a (C) | 170.2 |
| 6b (CH3) | 21.7 |
| 23a (CH2) | 62.7 |
| 23b (CH3) | 15.7 |
| 4'a (C) | 166.1 |
| 4'b (CH) | 122.9 |
| 4'c (CH) | 145.2 |
| 4'd (CH3) | 17.6 |
