Spektraris NMR
Ajugaside A
Common Name: Ajugaside A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C32H50O14/c1-14(10-33)16-9-15-5-6-19-31(2,13-43-29-26(41)24(39)21(36)17(11-34)44-29)7-4-8-32(19,3)20(15)23(38)28(16)46-30-27(42)25(40)22(37)18(12-35)45-30/h9,14,17-19,21-22,24-27,29-30,33-42H,4-8,10-13H2,1-3H3/t14?,17-,18-,19+,21-,22-,24+,25+,26-,27-,29-,30+,31-,32+/m1/s1
InChIKey: InChIKey=AKJKBBDQAFRAJQ-BVTVIDMQSA-N
Formula: C32H50O14
Molecular Weight: 658.732255
Exact Mass: 658.320056
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Takasaki, M., Yamauchi, I.I., Haruna, M., Konoshima, T. J Nat Prod (1998) 61, 1105-9
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Abietanes; 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) | 37.79 |
| 2 (CH2) | 20.23 |
| 3 (CH2) | 37 |
| 4 (C) | 39.61 |
| 5 (CH) | 55.89 |
| 6 (CH2) | 20.64 |
| 7 (CH2) | 34.44 |
| 8 (C) | 135.17 |
| 9 (C) | 134.95 |
| 10 (C) | 40.61 |
| 11 (C) | 149.1 |
| 12 (C) | 143.14 |
| 13 (C) | 136.36 |
| 14 (CH) | 118.23 |
| 15 (CH) | 34.87 |
| 16 (CH2) | 69.14 |
| 17 (CH3) | 18.4 |
| 18 (CH3) | 28.59 |
| 19 (CH2) | 74.34 |
| 20 (CH3) | 20.7 |
| 1' (CH) | 107.77 |
| 2' (CH) | 75.61 |
| 3' (CH) | 78.98 |
| 4' (CH) | 71.52 |
| 5' (CH) | 77.98 |
| 6' (CH2) | 63.01 |
| 1'' (CH) | 105.48 |
| 2'' (CH) | 75.38 |
| 3'' (CH) | 78.22 |
| 4'' (CH) | 71.72 |
| 5'' (CH) | 77.82 |
| 6'' (CH2) | 62.81 |
