Spektraris NMR
Brachyoside A
Common Name: Brachyoside A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C46H78O18/c1-20(8-9-27(51)42(4,5)58)29-21(48)15-44(7)26-14-24(61-40-34(56)32(54)31(53)25(16-47)62-40)37-41(2,3)28(10-11-46(37)19-45(26,46)13-12-43(29,44)6)63-39-35(57)36(23(50)18-60-39)64-38-33(55)30(52)22(49)17-59-38/h20-40,47-58H,8-19H2,1-7H3/t20-,21+,22-,23-,24+,25-,26+,27+,28+,29+,30+,31-,32+,33-,34-,35-,36+,37+,38+,39+,40-,43-,44+,45+,46-/m1/s1
InChIKey: InChIKey=RWFULWGNOJLXHV-YVHGADRTSA-N
Formula: C46H78O18
Molecular Weight: 919.102519
Exact Mass: 918.518816
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Mamedova, R.P., Isaev, M.I. Chem Nat Compd (2004) 40, 303-57
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Cycloartanes; 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) | 33.4 |
| 2 (CH2) | 30.9 |
| 3 (CH) | 90.1 |
| 4 (C) | 43 |
| 5 (CH) | 53.7 |
| 6 (CH) | 80.4 |
| 7 (CH2) | 35.3 |
| 8 (CH) | 46.1 |
| 9 (C) | 22 |
| 10 (C) | 30 |
| 11 (CH2) | 27.4 |
| 12 (CH2) | 34.2 |
| 13 (C) | 46.6 |
| 14 (C) | 47.6 |
| 15 (CH2) | 48 |
| 16 (CH) | 73.8 |
| 17 (CH) | 58.3 |
| 18 (CH3) | 18.8 |
| 19 (CH2) | 29.3 |
| 20 (CH) | 32.6 |
| 21 (CH3) | 19.2 |
| 22 (CH2) | 35.8 |
| 23 (CH2) | 30 |
| 24 (CH) | 81.2 |
| 25 (C) | 74 |
| 26 (CH3) | 25.7 |
| 27 (CH3) | 26.4 |
| 28 (CH3) | 28.7 |
| 29 (CH3) | 16.8 |
| 30 (CH3) | 20.8 |
| 1' (CH) | 106.1 |
| 2' (CH) | 74.5 |
| 3' (CH) | 83.6 |
| 4' (CH) | 69.9 |
| 5' (CH2) | 67.8 |
| 1'' (CH) | 106.8 |
| 2'' (CH) | 74.1 |
| 3'' (CH) | 77 |
| 4'' (CH) | 71.3 |
| 5'' (CH2) | 66.5 |
| 1''' (CH) | 105.5 |
| 2''' (CH) | 75.8 |
| 3''' (CH) | 78.7 |
| 4''' (CH) | 72.2 |
| 5''' (CH) | 77.8 |
| 6''' (CH2) | 63.5 |
