Spektraris NMR
Acutifloric acid
Common Name: Acutifloric acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C40H60O3/c1-26-9-13-30-35(2,3)18-7-19-36(30,4)29(26)12-10-27-15-22-39(23-16-27)28-11-14-32-37(5)20-8-21-38(6,34(42)43)31(37)17-24-40(32,25-28)33(39)41/h15,28-32H,1,7-14,16-25H2,2-6H3,(H,42,43)/t28-,29?,30?,31+,32+,36+,37-,38-,39?,40-/m1/s1
InChIKey: InChIKey=UIJURYQMPJCWOS-QISROWRNSA-N
Formula: C40H60O3
Molecular Weight: 588.904096
Exact Mass: 588.454246
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Takahashi, J.A., Boaventura, M.A.D., Bayma, J.D., Oliveira, A.B. Phytochemistry (1995) 40, 607-9
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Kauranes; 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) | 39.7 |
| 2 (CH2) | 19.3 |
| 3 (CH2) | 38.3 |
| 4 (C) | 43.6 |
| 5 (CH) | 56.2 |
| 6 (CH2) | 20.6 |
| 7 (CH2) | 30.6 |
| 8 (C) | 52.5 |
| 9 (CH) | 51.7 |
| 10 (C) | 40 |
| 11 (CH2) | 18.7 |
| 12 (CH2) | 34.8 |
| 13 (CH) | 36.6 |
| 14 (CH2) | 35.4 |
| 15 (C) | 227.1 |
| 16 (C) | 50.4 |
| 17 (CH2) | 25.2 |
| 18 (CH3) | 27.8 |
| 19 (C) | 183.5 |
| 20 (CH3) | 15.2 |
| 1' (CH2) | 39.1 |
| 2' (CH2) | 19 |
| 3' (CH2) | 42.3 |
| 4' (C) | 33.4 |
| 5' (CH) | 55.7 |
| 6' (CH2) | 24.4 |
| 7' (CH2) | 37.6 |
| 8' (C) | 148.5 |
| 9' (CH) | 55.7 |
| 10' (C) | 39.5 |
| 11' (CH2) | 21.4 |
| 12' (CH2) | 36 |
| 13' (C) | 138.5 |
| 14' (CH) | 117.5 |
| 15' (CH2) | 26.7 |
| 16' (CH2) | 26 |
| 17' (CH2) | 106.2 |
| 18' (CH3) | 33.6 |
| 19' (CH3) | 21.6 |
| 20' (CH3) | 14.4 |
