Spektraris NMR
Bacopaside N2
Common Name: Bacopaside N2
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C42H68O14/c1-20(2)14-21-17-51-42-18-41(19-52-42)22(34(42)40(21,7)50)8-9-26-38(5)12-11-27(37(3,4)25(38)10-13-39(26,41)6)55-36-32(49)33(29(46)24(16-44)54-36)56-35-31(48)30(47)28(45)23(15-43)53-35/h14,21-36,43-50H,8-13,15-19H2,1-7H3/t21-,22-,23-,24-,25+,26-,27+,28-,29-,30+,31-,32-,33+,34-,35+,36+,38+,39-,40+,41+,42-/m1/s1
InChIKey: InChIKey=DQBAJFFGCXINLY-LCOZOZIBSA-N
Formula: C42H68O14
Molecular Weight: 796.982548
Exact Mass: 796.460907
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Sivaramakrishna, C., Rao, C.V., Trimurtulu, G., Vanisree, M., Subbaraju, G.V. Phytochemistry (2005) 66, 2719-28
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) | 38.68 |
| 2 (CH2) | 26.59 |
| 3 (CH) | 89.02 |
| 4 (C) | 39.65 |
| 5 (CH) | 56.1 |
| 6 (CH2) | 18.32 |
| 7 (CH2) | 36.08 |
| 8 (C) | 37.54 |
| 9 (CH) | 53.02 |
| 10 (C) | 37.25 |
| 11 (CH2) | 21.76 |
| 12 (CH2) | 28.62 |
| 13 (CH) | 37.15 |
| 14 (C) | 53.52 |
| 15 (CH2) | 36.94 |
| 16 (C) | 110.31 |
| 17 (CH) | 51.33 |
| 18 (CH3) | 18.85 |
| 19 (CH3) | 16.27 |
| 20 (C) | 71.88 |
| 21 (CH3) | 27.2 |
| 22 (CH) | 46.29 |
| 23 (CH2) | 66.13 |
| 24 (CH) | 124.18 |
| 25 (C) | 132.91 |
| 26 (CH3) | 18.46 |
| 27 (CH3) | 26.05 |
| 28 (CH3) | 28.02 |
| 29 (CH3) | 16.77 |
| 30 (CH2) | 65.87 |
| 1' (CH) | 106.34 |
| 2' (CH) | 74.4 |
| 3' (CH) | 88.89 |
| 4' (CH) | 70 |
| 5' (CH) | 77.94 |
| 6' (CH2) | 62.73 |
| 1'' (CH) | 105.95 |
| 2'' (CH) | 75.48 |
| 3'' (CH) | 78.26 |
| 4'' (CH) | 71.67 |
| 5'' (CH) | 78.67 |
| 6'' (CH2) | 62.56 |
