Spektraris NMR
Bacoside A
Common Name: Bacoside A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C40H64O12/c1-20(2)14-21-15-38(7,46)32-22-8-9-26-36(5)12-11-27(35(3,4)25(36)10-13-37(26,6)39(22)18-40(32,52-21)48-19-39)50-33-30(45)31(23(42)17-47-33)51-34-29(44)28(43)24(16-41)49-34/h14,21-34,41-46H,8-13,15-19H2,1-7H3/t21?,22-,23-,24+,25+,26-,27+,28+,29-,30-,31+,32?,33+,34+,36+,37-,38+,39+,40+/m1/s1
InChIKey: InChIKey=ZQOWXUBGLKIVHR-LFTQKKCNSA-N
Formula: C40H64O12
Molecular Weight: 736.930503
Exact Mass: 736.439778
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Jain, P., Kulshreshtha, D.K. Phytochemistry (1993) 33, 449-51
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) | 39.7 |
| 2 (CH2) | 27.1 |
| 3 (CH) | 90.6 |
| 4 (C) | 40.4 |
| 5 (CH) | 57.3 |
| 6 (CH2) | 19.1 |
| 7 (CH2) | 37.2 |
| 8 (C) | 38 |
| 9 (CH) | 51.6 |
| 10 (C) | 37.9 |
| 11 (CH2) | 29.2 |
| 12 (CH2) | 29.2 |
| 13 (CH) | 38.2 |
| 14 (C) | 54.6 |
| 15 (CH2) | 36.8 |
| 16 (C) | 111.1 |
| 17 (CH) | 54.1 |
| 18 (CH3) | 18.6 |
| 19 (CH3) | 16.9 |
| 20 (C) | 72.7 |
| 21 (CH3) | 25.7 |
| 22 (CH2) | 45.3 |
| 23 (CH) | 69.7 |
| 24 (CH) | 126.2 |
| 25 (C) | 136.8 |
| 26 (CH3) | 18.4 |
| 27 (CH3) | 26.2 |
| 28 (CH3) | 28.5 |
| 29 (CH3) | 16.7 |
| 30 (CH2) | 65.2 |
| 1' (CH) | 109.7 |
| 2' (CH) | 81.8 |
| 3' (CH) | 78.4 |
| 4' (CH) | 87 |
| 5' (CH2) | 62.8 |
| 1'' (CH) | 105.7 |
| 2'' (CH) | 73.2 |
| 3'' (CH) | 76.7 |
| 4'' (CH) | 68.7 |
| 5'' (CH2) | 66.9 |
