Spektraris NMR
Caseargrewiins L
Common Name: Caseargrewiins L
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H42O8/c1-9-17(4)10-11-28(8)18(5)13-24(32)29-22(26(34-19(6)30)37-27(29)35-20(7)31)14-21(15-23(28)29)36-25(33)12-16(2)3/h9-10,14,16,18,21,23-24,26-27,32H,1,11-13,15H2,2-8H3/b17-10-/t18-,21+,23+,24+,26+,27-,28-,29-/m1/s1
InChIKey: InChIKey=HTPJIMISZAEBAL-MPACXXFOSA-N
Formula: C29H42O8
Molecular Weight: 518.640092
Exact Mass: 518.287968
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) | 26.7 |
| 2 (CH) | 66.3 |
| 3 (CH) | 121.8 |
| 4 (C) | 145.5 |
| 5 (C) | 53.5 |
| 6 (CH) | 72.9 |
| 7 (CH2) | 37.3 |
| 8 (CH) | 36.8 |
| 9 (C) | 37.8 |
| 10 (CH) | 36.7 |
| 11 (CH2) | 29.1 |
| 12 (CH) | 126.6 |
| 13 (C) | 133.5 |
| 14 (CH) | 133.4 |
| 15 (CH2) | 114.3 |
| 16 (CH3) | 20.4 |
| 17 (CH3) | 15.6 |
| 18 (CH) | 95.7 |
| 19 (CH) | 97.3 |
| 20 (CH3) | 24.9 |
| 2a (C) | 172.5 |
| 2b (CH2) | 43.6 |
| 2c (CH) | 26.1 |
| 2d (CH3) | 22.3 |
| 2ca (CH3) | 22.4 |
| 18a (C) | 170.1 |
| 18b (CH3) | 21.2 |
| 19a (C) | 169.2 |
| 19b (CH3) | 21.3 |
