Spektraris NMR
3-O-Acetylanthothecanolide
Common Name: 3-O-Acetylanthothecanolide
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H34O11/c1-14(29)37-21-22(2,3)17-9-18(30)36-13-24(17)16-5-7-23(4)20(15-6-8-35-11-15)38-19(31)10-27(23,33)26(16)12-25(21,32)28(24,34)39-26/h6,8,11,16-17,20-21,32-34H,5,7,9-10,12-13H2,1-4H3/t16-,17+,20+,21+,23+,24-,25-,26-,27+,28-/m1/s1
InChIKey: InChIKey=NKDXTBIRGROVAP-GDJRKFDVSA-N
Formula: C28H34O11
Molecular Weight: 546.564045
Exact Mass: 546.210112
NMR Solvent: C+M
MHz:
Calibration:
NMR references: 13C - Tchimene, M.K., Tane, P., Ngamga, D., Connolly, J.D., Farrugia, L.J. Phytochemistry (2005) 66, 1088-93
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Limonoids; 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 (C) | 109.2 |
| 2 (C) | 82.7 |
| 3 (CH) | 83.6 |
| 4 (C) | 42.2 |
| 5 (CH) | 39.3 |
| 6 (CH2) | 31.2 |
| 7 (C) | 177.5 |
| 8 (C) | 81.2 |
| 9 (CH) | 54.9 |
| 10 (C) | 46.8 |
| 11 (CH2) | 21.9 |
| 12 (CH2) | 32.2 |
| 13 (C) | 39.1 |
| 14 (C) | 73.4 |
| 15 (CH2) | 31.2 |
| 16 (C) | 172.8 |
| 17 (CH) | 79.3 |
| 18 (CH3) | 16.8 |
| 19 (CH2) | 73.5 |
| 20 (C) | 122.6 |
| 21 (CH) | 144.6 |
| 22 (CH) | 111.6 |
| 23 (CH) | 143.1 |
| 28 (CH3) | 22.3 |
| 29 (CH3) | 24.8 |
| 30 (CH2) | 43.2 |
| 3a (C) | 172.9 |
| 3b (CH3) | 21.5 |
