Spektraris NMR
2,3-Di-O-acetylanthothecanolide
Common Name: 2,3-Di-O-acetylanthothecanolide
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H36O12/c1-15(31)39-23-24(3,4)19-10-20(33)38-14-26(19)18-6-8-25(5)22(17-7-9-37-12-17)40-21(34)11-29(25,35)27(18)13-28(23,41-16(2)32)30(26,36)42-27/h7,9,12,18-19,22-23,35-36H,6,8,10-11,13-14H2,1-5H3/t18-,19+,22+,23+,25+,26-,27-,28-,29+,30-/m1/s1
InChIKey: InChIKey=GMPSEAPRXQKNJW-RUHWGVOHSA-N
Formula: C30H36O12
Molecular Weight: 588.600803
Exact Mass: 588.220677
NMR Solvent: CDCl3
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) | 108 |
| 2 (C) | 93.8 |
| 3 (CH) | 76.1 |
| 4 (C) | 40.7 |
| 5 (CH) | 37.7 |
| 6 (CH2) | 30.1 |
| 7 (C) | 173.5 |
| 8 (C) | 81.5 |
| 9 (CH) | 52.9 |
| 10 (C) | 47.8 |
| 11 (CH2) | 20.9 |
| 12 (CH2) | 30.8 |
| 13 (C) | 39.2 |
| 14 (C) | 72.2 |
| 15 (CH2) | 38 |
| 16 (C) | 175.5 |
| 17 (CH) | 77.4 |
| 18 (CH3) | 25 |
| 19 (CH2) | 73.6 |
| 20 (C) | 120.8 |
| 21 (CH) | 141.2 |
| 22 (CH) | 110.3 |
| 23 (CH) | 143.6 |
| 28 (CH3) | 22.4 |
| 29 (CH3) | 25.7 |
| 30 (CH2) | 40.3 |
| 2a (C) | 170.4 |
| 2b (CH3) | 21.2 |
| 3a (C) | 169.4 |
| 3b (CH3) | 21.2 |
