Spektraris NMR
Kirkinine
Common Name: Kirkinine
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C38H56O10/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-35-46-32-28-31-34(22-39,45-31)33(42)36(43)27(21-24(4)29(36)41)38(28,48-35)25(5)30(44-26(6)40)37(32,47-35)23(2)3/h19-21,25,27-28,30-33,39,42-43H,2,7-18,22H2,1,3-6H3/b20-19+/t25-,27-,28?,30-,31+,32-,33-,34+,35?,36-,37+,38+/m1/s1
InChIKey: InChIKey=MDZJGGUQWHZDTA-VWMLUZMSSA-N
Formula: C38H56O10
Molecular Weight: 672.846696
Exact Mass: 672.387348
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - He, W., Cik, M., Lesage, A., Van der Linden, I., De Kimpe, N., Appendino, G., Bracke, J., Mathenge, S.G., Mudida, F.P., Leysen, J.E., Van Puyvelde, L. J Nat Prod (2000) 63, 1185-7
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Daphnanes; 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 (CH) | 160.5 |
| 2 (C) | 136.8 |
| 3 (C) | 209.5 |
| 4 (C) | 72.2 |
| 5 (CH) | 72 |
| 6 (C) | 60.4 |
| 7 (CH) | 64.2 |
| 8 (CH) | 35.3 |
| 9 (C) | 78.2 |
| 10 (CH) | 47.4 |
| 11 (CH) | 44 |
| 12 (CH) | 78.8 |
| 13 (C) | 83.5 |
| 14 (CH) | 80.4 |
| 15 (C) | 143.1 |
| 16 (CH3) | 18.7 |
| 17 (CH2) | 113.3 |
| 18 (CH3) | 18.2 |
| 19 (CH3) | 9.9 |
| 20 (CH2) | 65.1 |
| 1' (C) | 116.7 |
| 2' (CH) | 122.8 |
| 3' (CH) | 137.2 |
| 4' (CH2) | 31.9 |
| 5' (CH2) | 28.2 |
| 6' (CH2) | 29.7 |
| 7' (CH2) | 29.7 |
| 8' (CH2) | 29.6 |
| 9' (CH2) | 29.6 |
| 10' (CH2) | 29.5 |
| 11' (CH2) | 29.4 |
| 12' (CH2) | 29.3 |
| 13' (CH2) | 29.3 |
| 14' (CH2) | 31.8 |
| 15' (CH2) | 22.7 |
| 16' (CH3) | 14.1 |
| 12a (C) | 169.7 |
| 12b (CH3) | 21.1 |
