Spektraris NMR
Bacopaside N1
Common Name: Bacopaside N1
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C42H68O14/c1-20(2)14-21-15-40(7,50)34-22-8-9-26-38(5)12-11-27(37(3,4)25(38)10-13-39(26,6)41(22)18-42(34,56-21)51-19-41)54-36-32(49)33(29(46)24(17-44)53-36)55-35-31(48)30(47)28(45)23(16-43)52-35/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=SVQXVHMYGCMXPS-KZLWZVOFSA-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) | 38.66 |
| 2 (CH2) | 26.58 |
| 3 (CH) | 88.88 |
| 4 (C) | 39.64 |
| 5 (CH) | 56.09 |
| 6 (CH2) | 18.31 |
| 7 (CH2) | 36.08 |
| 8 (C) | 37.55 |
| 9 (CH) | 53 |
| 10 (C) | 37.25 |
| 11 (CH2) | 21.77 |
| 12 (CH2) | 28.54 |
| 13 (CH) | 37.16 |
| 14 (C) | 53.75 |
| 15 (CH2) | 36.87 |
| 16 (C) | 110.56 |
| 17 (CH) | 54.03 |
| 18 (CH3) | 18.88 |
| 19 (CH3) | 16.26 |
| 20 (C) | 68.51 |
| 21 (CH3) | 30.05 |
| 22 (CH2) | 45.48 |
| 23 (CH) | 68.58 |
| 24 (CH) | 127.13 |
| 25 (C) | 134.1 |
| 26 (CH3) | 26.53 |
| 27 (CH3) | 18.31 |
| 28 (CH3) | 28.01 |
| 29 (CH3) | 16.77 |
| 30 (CH2) | 65.83 |
| 1' (CH) | 106.31 |
| 2' (CH) | 74.41 |
| 3' (CH) | 88.99 |
| 4' (CH) | 69.98 |
| 5' (CH) | 77.9 |
| 6' (CH2) | 62.71 |
| 1'' (CH) | 105.93 |
| 2'' (CH) | 75.47 |
| 3'' (CH) | 78.24 |
| 4'' (CH) | 71.65 |
| 5'' (CH) | 78.65 |
| 6'' (CH2) | 62.53 |
