Spektraris NMR
Kahiricoside I
Common Name: Kahiricoside I
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C48H74O16/c1-11-12-33(53)61-29-22-58-41(37(60-25(3)50)36(29)59-24(2)49)63-31-14-16-48-23-47(48)18-17-44(8)38(46(10)15-13-32(64-46)43(6,7)56)26(51)20-45(44,9)30(47)19-28(39(48)42(31,4)5)62-40-35(55)34(54)27(52)21-57-40/h11-12,26-32,34-41,51-52,54-56H,13-23H2,1-10H3/b12-11+/t26-,27-,28-,29+,30-,31-,32-,34+,35-,36-,37+,38+,39-,40+,41-,44+,45-,46+,47-,48+/m0/s1
InChIKey: InChIKey=KYGDOGWNBNNQTJ-GOPCGDGZSA-N
Formula: C48H74O16
Molecular Weight: 907.093418
Exact Mass: 906.497686
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Verotta, L., Guerrini, M., El-Sebakhy, N.A., Assad, A.M., Toaima, S.M., Radwan, M.M., Luo, Y.D., Pezzuto, J.M. Planta Med (2002) 68, 986-94
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) | 31.8 |
| 2 (CH2) | 29.7 |
| 3 (CH) | 89.3 |
| 4 (C) | 42.3 |
| 5 (CH) | 51.7 |
| 6 (CH) | 78.2 |
| 7 (CH2) | 34 |
| 8 (CH) | 44.8 |
| 9 (C) | 21.3 |
| 10 (C) | 28.6 |
| 11 (CH2) | 26.4 |
| 12 (CH2) | 33.5 |
| 13 (C) | 45.3 |
| 14 (C) | 46.3 |
| 15 (CH2) | 46.1 |
| 16 (CH) | 73.2 |
| 17 (CH) | 58.3 |
| 18 (CH3) | 20.8 |
| 19 (CH2) | 27.6 |
| 20 (C) | 87.4 |
| 21 (CH3) | 28.7 |
| 22 (CH2) | 35.1 |
| 23 (CH2) | 26.6 |
| 24 (CH) | 81.8 |
| 25 (C) | 71.2 |
| 26 (CH3) | 28.3 |
| 27 (CH3) | 27.2 |
| 28 (CH3) | 28.1 |
| 29 (CH3) | 16.6 |
| 30 (CH3) | 19.9 |
| 1' (CH) | 103.6 |
| 2' (CH) | 72.4 |
| 3' (CH) | 72.8 |
| 4' (CH) | 69.9 |
| 5' (CH2) | 62.7 |
| 1'' (CH) | 105.7 |
| 2'' (CH) | 75.5 |
| 3'' (CH) | 78.7 |
| 4'' (CH) | 71.5 |
| 5'' (CH2) | 67.1 |
| 2'a (C) | 169.9 |
| 2'b (CH3) | 20.7 |
| 3'a (C) | 170.5 |
| 3'b (CH3) | 20.7 |
| 4'a (C) | 165.5 |
| 4'b (CH) | 122.2 |
| 4'c (CH) | 146.9 |
| 4'd (CH3) | 18 |
