Spektraris NMR
Agallochaol F
Common Name: Agallochaol F
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H40O9/c1-15(29)34-14-23(36-17(3)31)27(7)11-19-9-10-22-26(5,6)25(37-18(4)32)20(33)12-28(22,8)24(19)21(13-27)35-16(2)30/h11,21-25H,9-10,12-14H2,1-8H3/t21-,22+,23?,24-,25+,27-,28+/m1/s1
InChIKey: InChIKey=BJAYADRDIKMZPQ-JAUJNLGQSA-N
Formula: C28H40O9
Molecular Weight: 520.61288
Exact Mass: 520.267233
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Wang, J.D., Li, Z.Y., Guo, Y.W. Helv Chim Acta (2005) 88, 979-85
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Isopimaranes; 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) | 51.8 |
| 2 (C) | 203.2 |
| 3 (CH) | 83.4 |
| 4 (C) | 43.1 |
| 5 (CH) | 53.5 |
| 6 (CH2) | 21.9 |
| 7 (CH2) | 35 |
| 8 (C) | 135.5 |
| 9 (CH) | 55.2 |
| 10 (C) | 44.3 |
| 11 (CH) | 68.1 |
| 12 (CH2) | 35.2 |
| 13 (C) | 38.1 |
| 14 (CH) | 127 |
| 15 (CH) | 76.7 |
| 16 (CH2) | 63.5 |
| 17 (CH3) | 22.9 |
| 18 (CH3) | 17.4 |
| 19 (CH3) | 28.8 |
| 20 (CH3) | 16 |
| 3a (C) | 170.9 |
| 3b (CH3) | 21.6 |
| 11a (C) | 170.6 |
| 11b (CH3) | 20.9 |
| 15a (C) | 170.2 |
| 15b (CH3) | 20.6 |
| 16a (C) | 170.5 |
| 16b (CH3) | 20.8 |
