Spektraris NMR
7,8-Dihydroisoxuxuarine G a
Common Name: 7,8-Dihydroisoxuxuarine G a
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C58H76O8/c1-32-26-41-49(4,30-38(32)60)19-23-55(10)42-29-37(59)45-33(2)46-39(27-36(45)52(42,7)21-24-54(41,55)9)65-57(12)34-14-15-40-51(6,35(34)28-44(61)58(57,63)66-46)20-25-56(11)43-31-50(5,47(62)64-13)17-16-48(43,3)18-22-53(40,56)8/h14,27-29,32,40-41,43,63H,15-26,30-31H2,1-13H3/t32-,40?,41-,43-,48-,49+,50-,51+,52+,53-,54+,55-,56+,57+,58-/m1/s1
InChIKey: InChIKey=XFMSWKLPYQJWSE-YZMOTROESA-N
Formula: C58H76O8
Molecular Weight: 901.221419
Exact Mass: 900.554019
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Shirota, O., Sekita, S., Satake, M., Morita, H., Takeya, K., Itokawa, H. Chem Pharm Bull (2004) 52, 739-46
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) | 191.5 |
| 3 (C) | 91.2 |
| 4 (C) | 79.5 |
| 5 (C) | 134.1 |
| 6 (CH) | 133.9 |
| 7 (CH2) | 24.2 |
| 8 (CH) | 41.6 |
| 9 (C) | 37.4 |
| 10 (C) | 170 |
| 11 (CH2) | 30.6 |
| 12 (CH2) | 29.4 |
| 13 (C) | 38.9 |
| 14 (C) | 40.1 |
| 15 (CH2) | 28.4 |
| 16 (CH2) | 36 |
| 17 (C) | 30.2 |
| 18 (CH) | 44.6 |
| 19 (CH2) | 30.5 |
| 20 (C) | 40.5 |
| 21 (CH2) | 29.9 |
| 22 (CH2) | 36 |
| 23 (CH3) | 22.7 |
| 25 (CH3) | 22.1 |
| 26 (CH3) | 16 |
| 27 (CH3) | 16.9 |
| 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) | 129.5 |
| 5' (C) | 123.4 |
| 6' (C) | 187.1 |
| 7' (CH) | 126.3 |
| 8' (C) | 170 |
| 9' (C) | 39.9 |
| 10' (C) | 151.7 |
| 11' (CH2) | 34.4 |
| 12' (CH2) | 30.2 |
| 13' (C) | 40.2 |
| 14' (C) | 44.3 |
| 15' (CH2) | 28.3 |
| 16' (CH2) | 35.5 |
| 17' (C) | 38.2 |
| 18' (CH) | 43.5 |
| 19' (CH2) | 32 |
| 20' (CH) | 41.9 |
| 21' (C) | 213.7 |
| 22' (CH2) | 52.7 |
| 23' (CH3) | 13.4 |
| 25' (CH3) | 38.7 |
| 26' (CH3) | 20.8 |
| 27' (CH3) | 20 |
| 28' (CH3) | 32.6 |
| 30' (CH3) | 15.1 |
| 29a (CH3) | 51.7 |
