Spektraris NMR
3α-Hydroxyajugamarin F4
Common Name: 3α-Hydroxyajugamarin F4
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H42O10/c1-7-16(2)26(34)39-21(20-11-25(33)35-13-20)12-27(6)17(3)10-24(38-19(5)31)28(14-36-18(4)30)22(27)8-9-23(32)29(28)15-37-29/h11,16-17,21-24,32H,7-10,12-15H2,1-6H3/t16?,17-,21+,22-,23-,24+,27+,28+,29-/m1/s1
InChIKey: InChIKey=FDAGNZHAXHRETJ-TXHWCBGQSA-N
Formula: C29H42O10
Molecular Weight: 550.638902
Exact Mass: 550.277798
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Bremner, P.D., Simmonds, M.S.J., Blaney, W.M., Veitch, N.C. Phytochemistry (1998) 47, 1227-32
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Clerodanes; 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) | 20.4 |
| 2 (CH2) | 32 |
| 3 (CH) | 65.7 |
| 4 (C) | 67.5 |
| 5 (C) | 45.3 |
| 6 (CH) | 71.7 |
| 7 (CH2) | 32.5 |
| 8 (CH) | 35.4 |
| 9 (C) | 39.5 |
| 10 (CH) | 48.7 |
| 11 (CH2) | 40.7 |
| 12 (CH) | 66 |
| 13 (C) | 168.5 |
| 14 (CH) | 116 |
| 15 (C) | 172.4 |
| 16 (CH2) | 70.4 |
| 17 (CH3) | 15.3 |
| 18 (CH2) | 42.5 |
| 19 (CH2) | 61.5 |
| 20 (CH3) | 17 |
| 6a (C) | 169.7 |
| 6b (CH3) | 21 |
| 12a (C) | 175.6 |
| 12b (CH) | 40.7 |
| 12c (CH2) | 26.8 |
| 12d (CH3) | 11.5 |
| 12ba (CH3) | 15.8 |
| 19a (C) | 170.5 |
| 19b (CH3) | 21 |
