Spektraris NMR
Triacetate
Common Name: Triacetate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C26H34O9/c1-13-10-19-18(24(19,5)6)9-8-17-11-26(33-16(4)29,35-23(17)30)12-25(7)22(34-25)21(32-15(3)28)20(13)31-14(2)27/h10-11,18-22H,8-9,12H2,1-7H3/b13-10+/t18-,19+,20-,21-,22+,25+,26+/m1/s1
InChIKey: InChIKey=VKXGLFMIKABJDN-QFHURWSQSA-N
Formula: C26H34O9
Molecular Weight: 490.543763
Exact Mass: 490.220283
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Bai, Y., Yang, Y.P., Ye, Y. Tetrahedron Lett (2006) 47, 6637-40
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Casbanes; 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) | 30.9 |
| 2 (CH) | 26.8 |
| 3 (CH) | 133.8 |
| 4 (C) | 128.7 |
| 5 (CH) | 79.6 |
| 6 (CH) | 69.4 |
| 7 (CH) | 60.4 |
| 8 (C) | 59.9 |
| 9 (CH2) | 47.8 |
| 10 (C) | 104.2 |
| 11 (CH) | 143.6 |
| 12 (C) | 136.9 |
| 13 (CH2) | 26.5 |
| 14 (CH2) | 20 |
| 15 (C) | 22.6 |
| 16 (CH3) | 15.5 |
| 17 (CH3) | 28.6 |
| 18 (CH3) | 11.7 |
| 19 (CH3) | 19.1 |
| 20 (C) | 170 |
| 5a (C) | 167.8 |
| 5b (CH3) | 21.8 |
| 6a (C) | 169.6 |
| 6b (CH3) | 21.1 |
| 10a (C) | 169.9 |
| 10b (CH3) | 20.7 |
