Spektraris NMR
Toosendone
Common Name: Toosendone
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C33H44O9/c1-8-17(2)29(39)42-28-26(41-18(3)35)27-30(4,16-34)23(36)14-25(38)33(27,7)22-13-24(37)31(5)20(19-11-12-40-15-19)9-10-21(31)32(22,28)6/h8,10-12,15,20,22-23,25-28,34,36,38H,9,13-14,16H2,1-7H3/b17-8+/t20-,22-,23+,25-,26+,27-,28+,30+,31-,32-,33-/m0/s1
InChIKey: InChIKey=YMNWTEHQKZMKTG-KKDLHOFNSA-N
Formula: C33H44O9
Molecular Weight: 584.698322
Exact Mass: 584.298533
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Zhang, Q., Shi, Y., Liu, X.T., Liang, J.Y., Ip, N.Y., Min, Z.D. Planta Med (2007) 73, 1298-303
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 (CH) | 71.4 |
| 2 (CH2) | 28.8 |
| 3 (CH) | 80.4 |
| 4 (C) | 40.3 |
| 5 (CH) | 32.6 |
| 6 (CH) | 70.6 |
| 7 (CH) | 74.9 |
| 8 (C) | 42.6 |
| 9 (CH) | 37.6 |
| 10 (C) | 43.5 |
| 11 (CH2) | 34.9 |
| 12 (C) | 213.3 |
| 13 (C) | 61.4 |
| 14 (C) | 154.5 |
| 15 (CH) | 122.7 |
| 16 (CH2) | 33.9 |
| 17 (CH) | 42.5 |
| 18 (CH3) | 18.7 |
| 19 (CH3) | 17.6 |
| 20 (C) | 124.6 |
| 21 (CH) | 140.7 |
| 22 (CH) | 112.4 |
| 23 (CH) | 142.4 |
| 28 (CH2) | 73.8 |
| 29 (CH3) | 17.1 |
| 30 (CH3) | 25.9 |
| 6a (C) | 169.2 |
| 6b (CH3) | 21.3 |
| 7a (C) | 166.9 |
| 7b (C) | 128.2 |
| 7c (CH) | 138.4 |
| 7d (CH3) | 12.2 |
| 7ba (CH3) | 14.6 |
