Spektraris NMR
Bacoside A1
Common Name: Bacoside A1
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C47H76O18/c1-21(2)14-22-15-45(7,57)38-23-8-9-28-43(5)12-11-29(42(3,4)27(43)10-13-44(28,6)46(23)19-47(38,65-22)58-20-46)62-41-37(64-39-34(55)31(52)25(17-49)60-39)36(32(53)26(18-50)61-41)63-40-35(56)33(54)30(51)24(16-48)59-40/h14,22-41,48-57H,8-13,15-20H2,1-7H3/t22?,23-,24-,25+,26-,27+,28-,29+,30-,31+,32-,33+,34-,35-,36+,37-,38?,39+,40+,41+,43+,44-,45+,46+,47+/m1/s1
InChIKey: InChIKey=CDEVGTJBRPBOPH-MBPGAXKQSA-N
Formula: C47H76O18
Molecular Weight: 929.097373
Exact Mass: 928.503166
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Rastogi, S., Pal, R., Kulshreshtha, D.K. Phytochemistry (1994) 36, 133-7
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) | 39.9 |
| 2 (CH2) | 21.3 |
| 3 (CH) | 90.7 |
| 4 (C) | 40.5 |
| 5 (CH) | 57.5 |
| 6 (CH2) | 19.2 |
| 7 (CH2) | 37.1 |
| 8 (C) | 38.5 |
| 9 (CH) | 54.2 |
| 10 (C) | 38 |
| 11 (CH2) | 22.5 |
| 12 (CH2) | 29.2 |
| 13 (CH) | 38.3 |
| 14 (C) | 54.6 |
| 15 (CH2) | 36.9 |
| 16 (C) | 111.4 |
| 17 (CH) | 54.4 |
| 18 (CH3) | 19.2 |
| 19 (CH3) | 16.8 |
| 20 (C) | 69.4 |
| 21 (CH3) | 29.6 |
| 22 (CH2) | 45.4 |
| 23 (CH) | 69.7 |
| 24 (CH) | 126.3 |
| 25 (C) | 136.7 |
| 26 (CH3) | 18.4 |
| 27 (CH3) | 25.8 |
| 28 (CH3) | 28.3 |
| 29 (CH3) | 16.8 |
| 30 (CH2) | 66.9 |
| 1' (CH) | 104.2 |
| 2' (CH) | 78.2 |
| 3' (CH) | 83.6 |
| 4' (CH) | 70.3 |
| 5' (CH) | 78.1 |
| 6' (CH2) | 62.6 |
| 1'' (CH) | 105.5 |
| 2'' (CH) | 75.5 |
| 3'' (CH) | 77.2 |
| 4'' (CH) | 71.7 |
| 5'' (CH) | 71.6 |
| 6'' (CH2) | 62.7 |
| 1''' (CH) | 109.9 |
| 2''' (CH) | 84.1 |
| 3''' (CH) | 80 |
| 4''' (CH) | 87.4 |
| 5''' (CH2) | 62.1 |
