Spektraris NMR
Caseargrewiins E
Common Name: Caseargrewiins E
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H40O7/c1-8-10-24(31)34-21-15-22-25(32-19(5)29)35-26(33-20(6)30)28(22)14-12-18(4)27(7,23(28)16-21)13-11-17(3)9-2/h9,11,15,18,21,23,25-26H,2,8,10,12-14,16H2,1,3-7H3/b17-11-/t18-,21+,23+,25+,26-,27-,28-/m1/s1
InChIKey: InChIKey=UIVLKULAENGHMF-QSBPWGSHSA-N
Formula: C28H40O7
Molecular Weight: 488.61407
Exact Mass: 488.277404
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) | 26.2 |
| 2 (CH) | 66.4 |
| 3 (CH) | 120.5 |
| 4 (C) | 147 |
| 5 (C) | 49.1 |
| 6 (CH2) | 29.3 |
| 7 (CH2) | 27.4 |
| 8 (CH) | 36.6 |
| 9 (C) | 37.6 |
| 10 (CH) | 34.7 |
| 11 (CH2) | 29.2 |
| 12 (CH) | 126.8 |
| 13 (C) | 133.5 |
| 14 (CH) | 133.4 |
| 15 (CH2) | 114.1 |
| 16 (CH3) | 20.4 |
| 17 (CH3) | 15.7 |
| 18 (CH) | 96.4 |
| 19 (CH) | 99.1 |
| 20 (CH3) | 25.6 |
| 2a (C) | 173.2 |
| 2b (CH2) | 36.5 |
| 2c (CH2) | 18.7 |
| 2d (CH3) | 13.6 |
| 18a (C) | 170.3 |
| 18b (CH3) | 21.2 |
| 19a (C) | 169.5 |
| 19b (CH3) | 21.2 |
