Spektraris NMR
7,8-Dihydroisoxuxuarine H a
Common Name: 7,8-Dihydroisoxuxuarine H a
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C58H76O9/c1-31-26-39-52(7,46(62)44(31)61)21-25-53(8)38-15-14-33-34(50(38,5)19-23-55(39,53)10)28-42(60)58(64)57(33,12)66-37-27-35-43(32(2)45(37)67-58)36(59)29-40-51(35,6)20-24-56(11)41-30-49(4,47(63)65-13)17-16-48(41,3)18-22-54(40,56)9/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=LXYGLSNKFFTXQA-MGGBFIIHSA-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 |
| 2 (C) | 191.6 |
| 3 (C) | 91.3 |
| 4 (C) | 79.4 |
| 5 (C) | 134.3 |
| 6 (CH) | 134.1 |
| 7 (CH2) | 24.2 |
| 8 (CH) | 41.1 |
| 9 (C) | 37.3 |
| 10 (C) | 169.8 |
| 11 (CH2) | 30.7 |
| 12 (CH2) | 29.7 |
| 13 (C) | 40 |
| 14 (C) | 39.9 |
| 15 (CH2) | 27.7 |
| 16 (CH2) | 29.3 |
| 17 (C) | 44.7 |
| 18 (CH) | 45.4 |
| 19 (CH2) | 31.7 |
| 20 (CH) | 41.2 |
| 21 (C) | 213.8 |
| 22 (CH) | 77.2 |
| 23 (CH3) | 22.8 |
| 25 (CH3) | 23 |
| 26 (CH3) | 15.8 |
| 27 (CH3) | 18.9 |
| 28 (CH3) | 25.1 |
| 30 (CH3) | 14.9 |
| 1' (CH) | 110.6 |
| 2' (C) | 144.5 |
| 3' (C) | 138.2 |
| 4' (C) | 129.3 |
| 5' (C) | 123.7 |
| 6' (C) | 187.2 |
| 7' (CH) | 126.3 |
| 8' (C) | 171.1 |
| 9' (C) | 40.1 |
| 10' (C) | 151.8 |
| 11' (CH2) | 34.3 |
| 12' (CH2) | 29.9 |
| 13' (C) | 39 |
| 14' (C) | 44.8 |
| 15' (CH2) | 28.6 |
| 16' (CH2) | 36.4 |
| 17' (C) | 30.5 |
| 18' (CH) | 44.3 |
| 19' (CH2) | 31.1 |
| 20' (C) | 40.6 |
| 21' (CH2) | 29.7 |
| 22' (CH2) | 35 |
| 23' (CH3) | 13.4 |
| 25' (CH3) | 37.6 |
| 26' (CH3) | 20.8 |
| 27' (CH3) | 18.6 |
| 28' (CH3) | 31.6 |
| 29' (C) | 179.4 |
| 30' (CH3) | 33 |
| 29'a (CH3) | 51.7 |
