Spektraris NMR
Ajugapantin A
Common Name: Ajugapantin A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H38O11/c1-15-9-23(39-19(5)32)28(14-35-16(2)29)25(21(37-17(3)30)7-8-27(28)13-36-27)26(15,6)11-22(38-18(4)31)20-10-24(33)34-12-20/h10,15,21-23,25H,7-9,11-14H2,1-6H3/t15-,21-,22+,23+,25-,26+,27+,28-/m1/s1
InChIKey: InChIKey=KBIJVGBQDPMKKO-BAOLRMIKSA-N
Formula: C28H38O11
Molecular Weight: 550.595808
Exact Mass: 550.241412
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Chan, Y.Y. Chem Pharm Bull (2005) 53, 164-7
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 (CH) | 70.7 |
| 2 (CH2) | 31.9 |
| 3 (CH2) | 30.5 |
| 4 (C) | 64.3 |
| 5 (C) | 46.1 |
| 6 (CH) | 71.4 |
| 7 (CH2) | 32.8 |
| 8 (CH) | 35.5 |
| 9 (C) | 39.2 |
| 10 (CH) | 50.4 |
| 11 (CH2) | 41.8 |
| 12 (CH) | 66.5 |
| 13 (C) | 168.7 |
| 14 (CH) | 116.3 |
| 15 (C) | 172.6 |
| 16 (CH2) | 70.7 |
| 17 (CH3) | 15.8 |
| 18 (CH2) | 48.8 |
| 19 (CH2) | 61.6 |
| 20 (CH3) | 17.1 |
| 1a (C) | 170.6 |
| 1b (CH3) | 22 |
| 6a (C) | 170 |
| 6b (CH3) | 21.4 |
| 12a (C) | 169.6 |
| 12b (CH3) | 21.3 |
| 19a (C) | 169.6 |
| 19b (CH3) | 21.3 |
