Spektraris NMR
Casearvestrin A
Common Name: Casearvestrin A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H40O8/c1-9-16(4)10-11-27(8)17(5)12-23(31)28-21(13-20(14-22(27)28)35-24(32)15(2)3)25(33-18(6)29)36-26(28)34-19(7)30/h9-10,13,15,17,20,22-23,25-26,31H,1,11-12,14H2,2-8H3/b16-10+/t17-,20-,22+,23+,25+,26?,27-,28-/m1/s1
InChIKey: InChIKey=PASSAFHUDJPXAL-YDRDRTKTSA-N
Formula: C28H40O8
Molecular Weight: 504.613475
Exact Mass: 504.272318
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Oberlies, N.H., Burgess, J.P., Navarro, H.A., Pinos, R.E., Fairchild, C.R., Peterson, R.W., Soejarto, D.D., Farnsworth, N.R., Kinghorn, A.D., Wani, M.C., Wall, M.E. J Nat Prod (2002) 65, 95-9
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) | 26.1 |
| 2 (CH) | 70.4 |
| 3 (CH) | 124.1 |
| 4 (C) | 144.3 |
| 5 (C) | 53.5 |
| 6 (CH) | 74 |
| 7 (CH2) | 37.6 |
| 8 (CH) | 36.8 |
| 9 (C) | 38.5 |
| 10 (CH) | 41.3 |
| 11 (CH2) | 28.7 |
| 12 (CH) | 126.3 |
| 13 (C) | 133.7 |
| 14 (CH) | 133.3 |
| 15 (CH2) | 114.4 |
| 16 (CH3) | 20.3 |
| 17 (CH3) | 15.6 |
| 18 (CH) | 95.2 |
| 19 (CH) | 96.9 |
| 20 (CH3) | 25 |
| 2a (C) | 176.9 |
| 2b (CH) | 34.1 |
| 2c (CH3) | 18.9 |
| 2ba (CH3) | 18.9 |
| 18a (C) | 170.1 |
| 18b (CH3) | 21.3 |
| 19a (C) | 169.2 |
| 19b (CH3) | 21.2 |
