Spektraris NMR
7,8-Dihydroisoxuxuarine Ia
Common Name: 7,8-Dihydroisoxuxuarine Ia
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C58H76O9/c1-31-26-39-52(7,46(62)44(31)61)21-25-55(10)40-29-36(59)43-32(2)45-37(27-35(43)51(40,6)20-23-54(39,55)9)66-57(12)33-14-15-38-50(5,34(33)28-42(60)58(57,64)67-45)19-24-56(11)41-30-49(4,47(63)65-13)17-16-48(41,3)18-22-53(38,56)8/h14,27-29,31,38-39,41,46,62,64H,15-26,30H2,1-13H3/t31-,38+,39-,41-,46-,48-,49-,50+,51+,52-,53-,54+,55-,56+,57+,58-/m1/s1
InChIKey: InChIKey=CXTCAPCFZXTNBN-RJMKERDESA-N
Formula: C58H76O9
Molecular Weight: 917.220824
Exact Mass: 916.548934
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Shirota, O., Sekita, S., Satake, M., Morita, H., Takeya, K., Itokawa, H. Helv Chim Acta (2004) 87, 1536-44
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Celastranes; 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) | 113.1 |
| 2 (C) | 191.4 |
| 3 (C) | 91.3 |
| 4 (C) | 79.5 |
| 5 (C) | 134.1 |
| 6 (CH) | 133.8 |
| 7 (CH2) | 24.2 |
| 8 (CH) | 41.6 |
| 9 (C) | 37.4 |
| 10 (C) | 170 |
| 11 (CH2) | 32 |
| 12 (CH2) | 29.4 |
| 13 (C) | 40.1 |
| 14 (C) | 38.9 |
| 15 (CH2) | 28.3 |
| 16 (CH2) | 36 |
| 17 (C) | 30.1 |
| 18 (CH) | 44.6 |
| 19 (CH2) | 30.5 |
| 20 (C) | 40.5 |
| 21 (CH2) | 29.7 |
| 22 (CH2) | 36 |
| 23 (CH3) | 22.7 |
| 25 (CH3) | 22.1 |
| 26 (CH3) | 16 |
| 27 (CH3) | 16.8 |
| 28 (CH3) | 31.7 |
| 29 (C) | 179 |
| 30 (CH3) | 32.3 |
| 1' (CH) | 110.4 |
| 2' (C) | 144.5 |
| 3' (C) | 138.4 |
| 4' (C) | 129.6 |
| 5' (C) | 123.4 |
| 6' (C) | 187 |
| 7' (CH) | 126.3 |
| 8' (C) | 169.7 |
| 9' (C) | 39.7 |
| 10' (C) | 151.7 |
| 11' (CH2) | 34.6 |
| 12' (CH2) | 29.8 |
| 13' (C) | 40.1 |
| 14' (C) | 44 |
| 15' (CH2) | 28.2 |
| 16' (CH2) | 29.6 |
| 17' (C) | 44.9 |
| 18' (CH) | 45 |
| 19' (CH2) | 30.1 |
| 20' (CH) | 40.9 |
| 21' (C) | 213.6 |
| 22' (CH) | 76.1 |
| 23' (CH3) | 13.4 |
| 25' (CH3) | 38.9 |
| 26' (CH3) | 20.9 |
| 27' (CH3) | 20.8 |
| 28' (CH3) | 25 |
| 30' (CH3) | 14.8 |
| 29a (CH3) | 51.7 |
