Spektraris NMR
7 a-Hydroxyisoxuxuarine E a
Common Name: 7 a-Hydroxyisoxuxuarine E a
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C60H80O10/c1-33-44-36(53(6)21-25-56(9)41-31-51(4,47(64)67-13)17-15-49(41,2)19-23-55(56,8)40(53)30-37(44)61)28-39-45(33)70-60(66)43(63)29-34-35(59(60,12)69-39)27-38(62)46-54(34,7)22-26-57(10)42-32-52(5,48(65)68-14)18-16-50(42,3)20-24-58(46,57)11/h27-30,38,41-42,46,62,66H,15-26,31-32H2,1-14H3/t38-,41-,42-,46+,49-,50-,51-,52-,53+,54+,55-,56+,57+,58-,59+,60-/m1/s1
InChIKey: InChIKey=FAFYROQRWPIQPP-RHVYPIBJSA-N
Formula: C60H80O10
Molecular Weight: 961.273463
Exact Mass: 960.575149
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) | 114 |
| 2 (C) | 191.2 |
| 3 (C) | 91.3 |
| 4 (C) | 79.1 |
| 5 (C) | 134.7 |
| 6 (CH) | 135.9 |
| 7 (CH) | 68.5 |
| 8 (CH) | 51.7 |
| 9 (C) | 41.1 |
| 10 (C) | 168.7 |
| 11 (CH2) | 31.2 |
| 12 (CH2) | 29.4 |
| 13 (C) | 39.4 |
| 14 (C) | 41.8 |
| 15 (CH2) | 31 |
| 16 (CH2) | 36.2 |
| 17 (C) | 30 |
| 18 (CH) | 44.8 |
| 19 (CH2) | 30.6 |
| 20 (C) | 40.6 |
| 21 (CH2) | 29.8 |
| 22 (CH2) | 35.8 |
| 23 (CH3) | 22.4 |
| 25 (CH3) | 24 |
| 26 (CH3) | 16.5 |
| 27 (CH3) | 17.4 |
| 28 (CH3) | 31.7 |
| 29 (C) | 179 |
| 30 (CH3) | 32.4 |
| 1' (CH) | 110.6 |
| 2' (C) | 144.2 |
| 3' (C) | 138 |
| 4' (C) | 129.3 |
| 5' (C) | 123.5 |
| 6' (C) | 187.2 |
| 7' (CH) | 126.2 |
| 8' (C) | 171 |
| 9' (C) | 40.2 |
| 10' (C) | 151.9 |
| 11' (CH2) | 34.2 |
| 12' (CH2) | 29.9 |
| 13' (C) | 39 |
| 14' (C) | 44.7 |
| 15' (CH2) | 28.6 |
| 16' (CH2) | 36.4 |
| 17' (C) | 30.5 |
| 18' (CH) | 44.3 |
| 19' (CH2) | 30.9 |
| 20' (C) | 40.5 |
| 21' (CH2) | 29.8 |
| 22' (CH2) | 35 |
| 23' (CH3) | 13.4 |
| 25' (CH3) | 37.6 |
| 26' (CH3) | 20.9 |
| 27' (CH3) | 18.4 |
| 28' (CH3) | 31.6 |
| 29' (C) | 179 |
| 30' (CH3) | 32.8 |
| 29a (CH3) | 51.7 |
| 29'a (CH3) | 51.7 |
