Spektraris NMR
Brevicuspisaponin 2
Common Name: Brevicuspisaponin 2
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C35H56O10/c1-19-8-13-34(29(41)42)15-14-31(3)20(27(34)33(19,5)43)6-7-22-30(2)11-10-24(45-28-26(40)25(39)21(38)16-44-28)35(17-36,18-37)23(30)9-12-32(22,31)4/h6,19,21-28,36-40,43H,7-18H2,1-5H3,(H,41,42)/t19-,21+,22+,23+,24-,25+,26-,27+,28-,30+,31+,32+,33+,34-/m0/s1
InChIKey: InChIKey=NNZRYRAKIFSXJY-CNFSSVKFSA-N
Formula: C35H56O10
Molecular Weight: 636.814488
Exact Mass: 636.387348
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Taketa, A.T., Schmittmann-Schlager, T., Guillaume, D., Gosmann, G., Schenkel, E.P. Phytochemistry (2000) 53, 901-4
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Ursanes; 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) | 37 |
| 2 (CH2) | 24.9 |
| 3 (CH) | 80.5 |
| 4 (C) | 46 |
| 5 (CH) | 46.3 |
| 6 (CH2) | 17.2 |
| 7 (CH2) | 31.9 |
| 8 (C) | 38.6 |
| 9 (CH) | 45.8 |
| 10 (C) | 34.9 |
| 11 (CH2) | 22.6 |
| 12 (CH) | 125.6 |
| 13 (C) | 137.9 |
| 14 (C) | 40.5 |
| 15 (CH2) | 27.6 |
| 16 (CH2) | 25.4 |
| 17 (C) | 46.4 |
| 18 (CH) | 46.2 |
| 19 (C) | 71.7 |
| 20 (CH) | 41.5 |
| 21 (CH2) | 23.3 |
| 22 (CH2) | 30.8 |
| 23 (CH2) | 59.4 |
| 24 (CH2) | 61.2 |
| 25 (CH3) | 13.9 |
| 26 (CH3) | 14.5 |
| 27 (CH3) | 22.7 |
| 28 (C) | 179.1 |
| 29 (CH3) | 28.2 |
| 30 (CH3) | 15.6 |
| 1' (CH) | 104.4 |
| 2' (CH) | 71.3 |
| 3' (CH) | 73 |
| 4' (CH) | 67.8 |
| 5' (CH2) | 65.1 |
