Spektraris NMR
Triacetylbaclinicacid
Common Name: Triacetylbaclinicacid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C26H38O8/c1-17-13-25(5)14-22(24(30)31)7-6-8-23(25)26(17,16-34-20(4)29)11-9-21(15-33-19(3)28)10-12-32-18(2)27/h7,10,17,23H,6,8-9,11-16H2,1-5H3,(H,30,31)/b21-10-/t17-,23+,25-,26-/m1/s1
InChIKey: InChIKey=NCKZTNSIAMZZBQ-NMERPSRZSA-N
Formula: C26H38O8
Molecular Weight: 478.576121
Exact Mass: 478.256668
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Malakov, P.Y., Papanov, G.Y., Boneva, I.M. Phytochemistry (1996) 41, 855-7
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) | 17.2 |
| 2 (CH2) | 27.1 |
| 3 (CH) | 142.9 |
| 4 (C) | 136.2 |
| 5 (CH2) | 33.5 |
| 6 (C) | 38.7 |
| 7 (CH2) | 27.3 |
| 8 (CH) | 36.2 |
| 9 (C) | 40.6 |
| 10 (CH) | 46.6 |
| 11 (CH2) | 36.8 |
| 12 (CH2) | 28.2 |
| 13 (C) | 140.1 |
| 14 (CH) | 123.8 |
| 15 (CH2) | 60.4 |
| 16 (CH2) | 61.7 |
| 17 (CH3) | 18.2 |
| 18 (C) | 171.8 |
| 19 (CH3) | 15.8 |
| 20 (CH2) | 67.6 |
| 15a (C) | 170.6 |
| 15b (CH3) | 20.9 |
| 16a (C) | 170.7 |
| 16b (CH3) | 20.9 |
| 20a (C) | 170.8 |
| 20b (CH3) | 21 |
