Spektraris NMR
Deoxyajugarin-I
Common Name: Deoxyajugarin-I
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C24H34O6/c1-15-7-6-8-20-23(5,10-9-19-12-22(27)28-13-19)16(2)11-21(30-18(4)26)24(15,20)14-29-17(3)25/h12,16,20-21H,1,6-11,13-14H2,2-5H3/t16-,20-,21+,23+,24+/m1/s1
InChIKey: InChIKey=OMOQXHPINAOUKL-PJYLTOCGSA-N
Formula: C24H34O6
Molecular Weight: 418.524077
Exact Mass: 418.235539
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Beauchamp, P.S., Bottini, A.T., Caselles, M.C., Dev, V., Hope, H., Larter, M., Lee, G., Mathela, C.S., Melkani, A.B., Millar, P.D., Miyatake, M., Pant, A.K., Raffel, R.J., Sharma, V.K., Wyatt, D. Phytochemistry (1996) 43, 827-34
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) | 21.3 |
| 2 (CH2) | 21.9 |
| 3 (CH2) | 28.5 |
| 4 (C) | 151.1 |
| 5 (C) | 48.3 |
| 6 (CH) | 75.5 |
| 7 (CH2) | 32.1 |
| 8 (CH) | 34.3 |
| 9 (C) | 38.8 |
| 10 (CH) | 49.7 |
| 11 (CH2) | 34.6 |
| 12 (CH2) | 33.7 |
| 13 (C) | 173.7 |
| 14 (CH) | 115.2 |
| 15 (C) | 170.9 |
| 16 (CH2) | 73 |
| 17 (CH3) | 15.3 |
| 18 (CH2) | 106.8 |
| 19 (CH2) | 61 |
| 20 (CH3) | 17.6 |
| 6a (C) | 170.4 |
| 6b (CH3) | 21.1 |
| 19a (C) | 170.1 |
| 19b (CH3) | 21 |
