Spektraris NMR
Caseargrewiins J
Common Name: Caseargrewiins J
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H44O7/c1-8-10-11-12-25(32)35-21-16-22-26(33-7)36-27(34-20(5)30)29(22)23(17-21)28(6,14-13-18(3)9-2)19(4)15-24(29)31/h9,13,16,19,21,23-24,26-27,31H,2,8,10-12,14-15,17H2,1,3-7H3/b18-13-/t19-,21+,23+,24+,26+,27-,28-,29-/m1/s1
InChIKey: InChIKey=LNLATCNMZQLNMH-JHAOYEHPSA-N
Formula: C29H44O7
Molecular Weight: 504.656569
Exact Mass: 504.308704
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Kanokmedhakul, S., Kanokmedhakul, K., Buayairaksa, M. J Nat Prod (2007) 70, 1122-6
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) | 26.4 |
| 2 (CH) | 66.8 |
| 3 (CH) | 121.3 |
| 4 (C) | 146.8 |
| 5 (C) | 53.4 |
| 6 (CH) | 72.1 |
| 7 (CH2) | 36.6 |
| 8 (CH) | 36.2 |
| 9 (C) | 37.5 |
| 10 (CH) | 36.7 |
| 11 (CH2) | 28.8 |
| 12 (CH) | 126.8 |
| 13 (C) | 133.3 |
| 14 (CH) | 133.1 |
| 15 (CH2) | 113.5 |
| 16 (CH3) | 19.3 |
| 17 (CH3) | 14.7 |
| 18 (CH) | 104.6 |
| 19 (CH) | 98 |
| 20 (CH3) | 24.2 |
| 2a (C) | 173.4 |
| 2b (CH2) | 34 |
| 2c (CH2) | 31 |
| 2d (CH2) | 24.6 |
| 2e (CH2) | 22 |
| 2f (CH3) | 13 |
| 18a (CH3) | 54.3 |
| 19a (C) | 170.1 |
| 19b (CH3) | 20.5 |
