Spektraris NMR
Brevicuspisaponin 1
Common Name: Brevicuspisaponin 1
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C35H56O9/c1-19-9-14-35(29(40)41)16-15-32(4)20(27(35)34(19,6)42)7-8-23-30(2)12-11-24(44-28-26(39)25(38)21(37)17-43-28)31(3,18-36)22(30)10-13-33(23,32)5/h7,19,21-28,36-39,42H,8-18H2,1-6H3,(H,40,41)/t19-,21+,22+,23+,24-,25+,26-,27+,28-,30-,31+,32+,33+,34+,35-/m0/s1
InChIKey: InChIKey=BHSUFIXFUOVBAB-NVKQZBKRSA-N
Formula: C35H56O9
Molecular Weight: 620.815083
Exact Mass: 620.392433
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) | 37.7 |
| 2 (CH2) | 25.9 |
| 3 (CH) | 88.2 |
| 4 (C) | 43.4 |
| 5 (CH) | 55.4 |
| 6 (CH2) | 18.1 |
| 7 (CH2) | 32.9 |
| 8 (C) | 39.3 |
| 9 (CH) | 46.7 |
| 10 (C) | 35.9 |
| 11 (CH2) | 23.3 |
| 12 (CH) | 126.3 |
| 13 (C) | 138.6 |
| 14 (C) | 41.3 |
| 15 (CH2) | 28.4 |
| 16 (CH2) | 26.2 |
| 17 (C) | 47.1 |
| 18 (CH) | 46.6 |
| 19 (C) | 72.5 |
| 20 (CH) | 42.2 |
| 21 (CH2) | 24 |
| 22 (CH2) | 31.6 |
| 23 (CH3) | 22.6 |
| 24 (CH2) | 62.5 |
| 25 (CH3) | 14.5 |
| 26 (CH3) | 16.3 |
| 27 (CH3) | 23.5 |
| 28 (C) | 179.9 |
| 29 (CH3) | 29 |
| 30 (CH3) | 15.3 |
| 1' (CH) | 105.6 |
| 2' (CH) | 72 |
| 3' (CH) | 73.6 |
| 4' (CH) | 68.5 |
| 5' (CH2) | 65.6 |
