Spektraris NMR
Caseanigrescen A-2
Common Name: Caseanigrescen A-2
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C26H36O7/c1-7-9-22(30)33-20-12-19(14-27)26(15-28)21(13-20)25(6,11-10-16(3)8-2)17(4)23(24(26)31)32-18(5)29/h8,12,14-15,17,20-21,23-24,31H,2-3,7,9-11,13H2,1,4-6H3/t17-,20+,21+,23-,24+,25-,26+/m1/s1
InChIKey: InChIKey=SIFNZKURRCNDHK-CWWYLWEJSA-N
Formula: C26H36O7
Molecular Weight: 460.560835
Exact Mass: 460.246104
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Williams, R.B., Norris, A., Miller, J.S., Birkinshaw, C., Ratovoson, F., Andriantsiferana, R., Rasamison, V.E., Kingston, D.G. J Nat Prod (2007) 70, 206-9
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) | 25.8 |
| 2 (CH) | 64.5 |
| 3 (CH) | 147.3 |
| 4 (C) | 147.1 |
| 5 (C) | 56.4 |
| 6 (CH) | 74.8 |
| 7 (CH) | 75.6 |
| 8 (CH) | 38.8 |
| 9 (C) | 39.4 |
| 10 (CH) | 40.3 |
| 11 (CH2) | 33.5 |
| 12 (CH2) | 23.6 |
| 13 (C) | 145.7 |
| 14 (CH) | 138.8 |
| 15 (CH2) | 112.9 |
| 16 (CH2) | 116.5 |
| 17 (CH3) | 10.7 |
| 18 (CH) | 194.7 |
| 19 (CH) | 200.4 |
| 20 (CH3) | 26.4 |
| 2a (C) | 172.8 |
| 2b (CH2) | 36.1 |
| 2c (CH2) | 18.5 |
| 2d (CH3) | 13.6 |
| 7a (C) | 171.2 |
| 7b (CH3) | 21 |
