Spektraris NMR
Bacoside A6
Common Name: Bacoside A6
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C47H74O17/c1-21(2)14-23-15-22(3)31-24-8-9-29-44(6)12-11-30(43(4,5)28(44)10-13-45(29,7)46(24)19-47(31,64-23)57-20-46)61-42-39(63-40-36(55)33(52)26(17-49)59-40)38(34(53)27(18-50)60-42)62-41-37(56)35(54)32(51)25(16-48)58-41/h14,23-30,32-42,48-56H,8-13,15-20H2,1-7H3/t23-,24+,25+,26-,27+,28-,29+,30-,32+,33-,34+,35-,36+,37+,38-,39+,40-,41-,42-,44-,45+,46-,47-/m0/s1
InChIKey: InChIKey=GEEOGBJXVBRSKU-HFTNNKNVSA-N
Formula: C47H74O17
Molecular Weight: 911.082087
Exact Mass: 910.492601
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Pawar, R.S., Khan, S.I., Khan, I.A. Planta Med (2007) 73, 380-3
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) | 38.9 |
| 2 (CH2) | 26.3 |
| 3 (CH) | 89.4 |
| 4 (C) | 40 |
| 5 (CH) | 56.3 |
| 6 (CH2) | 18.5 |
| 7 (CH2) | 35.6 |
| 8 (C) | 37.3 |
| 9 (CH) | 52.8 |
| 10 (C) | 37.3 |
| 11 (CH2) | 21.4 |
| 12 (CH2) | 26.1 |
| 13 (CH) | 42.1 |
| 14 (C) | 54.3 |
| 15 (CH2) | 36.7 |
| 16 (C) | 107.1 |
| 17 (C) | 135.5 |
| 18 (CH2) | 66.7 |
| 19 (CH3) | 16.5 |
| 20 (C) | 124 |
| 21 (CH3) | 17.9 |
| 22 (CH2) | 41.1 |
| 23 (CH) | 69.3 |
| 24 (CH) | 126.4 |
| 25 (C) | 136 |
| 26 (CH3) | 25.9 |
| 27 (CH3) | 18.7 |
| 28 (CH3) | 28 |
| 29 (CH3) | 16.8 |
| 30 (CH3) | 19 |
| 1' (CH) | 105.4 |
| 2' (CH) | 79.4 |
| 3' (CH) | 88.8 |
| 4' (CH) | 70.5 |
| 5' (CH) | 78 |
| 6' (CH2) | 62.6 |
| 1'' (CH) | 104.9 |
| 2'' (CH) | 75.7 |
| 3'' (CH) | 78.7 |
| 4'' (CH) | 71.8 |
| 5'' (CH) | 78.8 |
| 6'' (CH2) | 62.3 |
| 1''' (CH) | 110.2 |
| 2''' (CH) | 84.1 |
| 3''' (CH) | 78.1 |
| 4''' (CH) | 85.1 |
| 5''' (CH2) | 62.9 |
