Spektraris NMR
Agallochaol E
Common Name: Agallochaol E
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H40O9/c1-15(29)34-14-23(36-17(3)31)28(8)13-20(35-16(2)30)24-19(25(28)37-18(4)32)9-10-21-26(5,6)22(33)11-12-27(21,24)7/h9,20-21,23-25H,10-14H2,1-8H3/t20-,21+,23?,24-,25-,27+,28-/m1/s1
InChIKey: InChIKey=WPWOWBRUYABNCH-OPIVPTKVSA-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) | 39.1 |
| 2 (CH2) | 34.2 |
| 3 (C) | 215.2 |
| 4 (C) | 47.3 |
| 5 (CH) | 50.8 |
| 6 (CH2) | 23.3 |
| 7 (CH) | 132.8 |
| 8 (C) | 130.7 |
| 9 (CH) | 50.2 |
| 10 (C) | 35.6 |
| 11 (CH) | 68.8 |
| 12 (CH2) | 34.2 |
| 13 (C) | 39.1 |
| 14 (CH) | 75.7 |
| 15 (CH) | 71.8 |
| 16 (CH2) | 62.8 |
| 17 (CH3) | 15.7 |
| 18 (CH3) | 25.1 |
| 19 (CH3) | 22.3 |
| 20 (CH3) | 14.2 |
| 11a (C) | 170.1 |
| 11b (CH3) | 21.1 |
| 14a (C) | 169.8 |
| 14b (CH3) | 20.6 |
| 15a (C) | 169.6 |
| 15b (CH3) | 20.4 |
| 16a (C) | 170.5 |
| 16b (CH3) | 21.4 |
