Spektraris NMR
Isoastragaloside I
Common Name: Isoastragaloside I
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C45H72O16/c1-21(47)56-26-19-55-38(34(31(26)51)57-22(2)48)60-28-11-13-45-20-44(45)15-14-41(7)35(43(9)12-10-29(61-43)40(5,6)54)23(49)17-42(41,8)27(44)16-24(36(45)39(28,3)4)58-37-33(53)32(52)30(50)25(18-46)59-37/h23-38,46,49-54H,10-20H2,1-9H3/t23-,24-,25+,26+,27-,28-,29-,30+,31-,32-,33+,34+,35-,36-,37+,38-,41+,42-,43+,44-,45+/m0/s1
InChIKey: InChIKey=HVPKALQHGQMJER-XOUPSZAESA-N
Formula: C45H72O16
Molecular Weight: 869.045328
Exact Mass: 868.482036
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Hirotani, M., Zhou, Y., Rui, H.K., Furuya, T. Phytochemistry (1994) 37, 1403-7
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) | 32.1 |
| 2 (CH2) | 30 |
| 3 (CH) | 89.2 |
| 4 (C) | 42.4 |
| 5 (CH) | 52.6 |
| 6 (CH) | 19.4 |
| 7 (CH2) | 35 |
| 8 (CH) | 46 |
| 9 (C) | 21.3 |
| 10 (C) | 29.1 |
| 11 (CH2) | 26.3 |
| 12 (CH2) | 33.5 |
| 13 (C) | 45.2 |
| 14 (C) | 46.4 |
| 15 (CH2) | 46.5 |
| 16 (CH) | 73.5 |
| 17 (CH) | 58.4 |
| 18 (CH3) | 21.4 |
| 19 (CH2) | 29.2 |
| 20 (C) | 87.4 |
| 21 (CH3) | 27.2 |
| 22 (CH2) | 35.1 |
| 23 (CH2) | 26.6 |
| 24 (CH) | 81.8 |
| 25 (C) | 71.4 |
| 26 (CH3) | 28.3 |
| 27 (CH3) | 28.5 |
| 28 (CH3) | 28.7 |
| 29 (CH3) | 16.7 |
| 30 (CH3) | 20 |
| 1' (CH) | 104.5 |
| 2' (CH) | 75.5 |
| 3' (CH) | 72.8 |
| 4' (CH) | 72.9 |
| 5' (CH2) | 63.2 |
| 1'' (CH) | 105.4 |
| 2'' (CH) | 75.8 |
| 3'' (CH) | 79.3 |
| 4'' (CH) | 72 |
| 5'' (CH) | 78.3 |
| 6'' (CH2) | 63.2 |
| 2'a (C) | 170.1 |
| 2'b (CH3) | 20.9 |
| 4'a (C) | 170.5 |
| 4'b (CH3) | 21.2 |
