Spektraris NMR
Casearinol B
Common Name: Casearinol B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H44O8/c1-9-16(3)11-12-28(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)17(4)10-2/h9,11,17-18,21-24,26-27,32H,1,10,12-15H2,2-8H3/b16-11+/t17?,18-,21-,22+,23+,24+,26+,27-,28-,29-/m0/s1
InChIKey: InChIKey=SISPBFQULSGJCZ-QWJWBLJXSA-N
Formula: C29H44O8
Molecular Weight: 520.655974
Exact Mass: 520.303618
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Hunter, M.S., Corley, D.G., Carron, C.P., Rowold, E., Kilpatrick, B.F., Durley, R.C. J Nat Prod (1997) 60, 894-9
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) | 26.9 |
| 2 (CH) | 69.5 |
| 3 (CH2) | 26.1 |
| 4 (CH) | 43.6 |
| 5 (C) | 54.5 |
| 6 (CH) | 74.8 |
| 7 (CH2) | 36.8 |
| 8 (CH) | 36.9 |
| 9 (C) | 37.3 |
| 10 (CH) | 37.7 |
| 11 (CH2) | 30 |
| 12 (CH) | 129 |
| 13 (C) | 136.2 |
| 14 (CH) | 141.4 |
| 15 (CH2) | 111.1 |
| 16 (CH3) | 12.4 |
| 17 (CH3) | 15.6 |
| 18 (CH) | 98.9 |
| 19 (CH) | 97.6 |
| 20 (CH3) | 25.7 |
| 2a (C) | 176.5 |
| 2b (CH) | 41.2 |
| 2c (CH2) | 26.5 |
| 2d (CH3) | 11.8 |
| 2ba (CH3) | 16.4 |
| 18a (C) | 169.6 |
| 18b (CH3) | 21.1 |
| 19a (C) | 169.3 |
| 19b (CH3) | 21.5 |
