Spektraris NMR
Agroastragaloside I
Common Name: Agroastragaloside I
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C45H74O16/c1-21(10-11-29(51)41(6,7)55)31-24(49)17-43(9)28-16-26(59-38-34(54)33(53)32(52)27(18-46)60-38)37-40(4,5)30(12-13-45(37)20-44(28,45)15-14-42(31,43)8)61-39-36(58-23(3)48)35(57-22(2)47)25(50)19-56-39/h21,24-39,46,49-55H,10-20H2,1-9H3/t21-,24+,25-,26+,27-,28+,29+,30+,31+,32-,33+,34-,35+,36-,37+,38-,39+,42-,43+,44+,45-/m1/s1
InChIKey: InChIKey=ZQWCDHXEDOSWFH-YAQXNABZSA-N
Formula: C45H74O16
Molecular Weight: 871.06121
Exact Mass: 870.497686
NMR Solvent: C5D5N
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) | 32.2 |
| 2 (CH2) | 29.9 |
| 3 (CH) | 89.4 |
| 4 (C) | 42.4 |
| 5 (CH) | 52.5 |
| 6 (CH) | 79.4 |
| 7 (CH2) | 34.7 |
| 8 (CH) | 46 |
| 9 (C) | 21.6 |
| 10 (C) | 28.8 |
| 11 (CH2) | 26.4 |
| 12 (CH2) | 33.3 |
| 13 (C) | 45.9 |
| 14 (C) | 47 |
| 15 (CH2) | 48.1 |
| 16 (CH) | 72.1 |
| 17 (CH) | 57.3 |
| 18 (CH3) | 18.8 |
| 19 (CH2) | 28.6 |
| 20 (CH) | 28.8 |
| 21 (CH3) | 18.5 |
| 22 (CH2) | 33.1 |
| 23 (CH2) | 28 |
| 24 (CH) | 77.3 |
| 25 (C) | 72.7 |
| 26 (CH3) | 25.9 |
| 27 (CH3) | 26.6 |
| 28 (CH3) | 28.4 |
| 29 (CH3) | 20 |
| 30 (CH3) | 16.7 |
| 1' (CH) | 104.1 |
| 2' (CH) | 73.3 |
| 3' (CH) | 77 |
| 4' (CH) | 68.9 |
| 5' (CH2) | 66.8 |
| 1'' (CH) | 105.3 |
| 2'' (CH) | 75.8 |
| 3'' (CH) | 79.3 |
| 4'' (CH) | 72 |
| 5'' (CH) | 78.3 |
| 6'' (CH2) | 63.3 |
| 2'a (C) | 170 |
| 2'b (CH3) | 20.9 |
| 3'a (C) | 170.6 |
| 3'b (CH3) | 21 |
