Spektraris NMR
Isoxuxuarine Cα
Common Name: Isoxuxuarine Cα
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C56H70O8/c1-29-23-39-47(4,28-36(29)58)15-19-53(10)41-27-35(57)43-31(3)45-37(25-34(43)49(41,6)17-20-52(39,53)9)63-55(12)32-13-14-38-48(5,33(32)26-42(59)56(55,62)64-45)16-21-54(11)40-24-30(2)44(60)46(61)50(40,7)18-22-51(38,54)8/h13-14,25-27,29-30,39-40,46,61-62H,15-24,28H2,1-12H3/t29-,30-,39-,40-,46-,47+,48+,49+,50-,51-,52+,53-,54+,55-,56+/m1/s1
InChIKey: InChIKey=YZWROAZNWILZGF-UQRDLBQTSA-N
Formula: C56H70O8
Molecular Weight: 871.152302
Exact Mass: 870.507069
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Shirata, O., Sekita, S., Satake, M., Morita, H., Takeya, K., Itokawa, H. Chem Biodivers (2004) 1, 1296-307
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) | 115.2 |
| 2 (C) | 189.6 |
| 3 (C) | 90.7 |
| 4 (C) | 77.2 |
| 5 (C) | 132.4 |
| 6 (CH) | 128.5 |
| 7 (CH) | 116.9 |
| 8 (C) | 163.3 |
| 9 (C) | 43.8 |
| 10 (C) | 173.1 |
| 11 (CH2) | 33.3 |
| 12 (CH2) | 29.9 |
| 13 (C) | 39.8 |
| 14 (C) | 43.7 |
| 15 (CH2) | 28.3 |
| 16 (CH2) | 29.5 |
| 17 (C) | 45 |
| 18 (CH) | 44.8 |
| 19 (CH2) | 31.9 |
| 20 (CH) | 40.9 |
| 21 (C) | 213.5 |
| 22 (CH) | 76.5 |
| 23 (CH3) | 24.2 |
| 25 (CH3) | 40.1 |
| 26 (CH3) | 22.4 |
| 27 (CH3) | 20.5 |
| 28 (CH3) | 25 |
| 30 (CH3) | 14.8 |
| 1' (CH) | 110.8 |
| 2' (C) | 144.3 |
| 3' (C) | 138.5 |
| 4' (C) | 128.4 |
| 5' (C) | 124 |
| 6' (C) | 187.5 |
| 7' (CH) | 126.1 |
| 8' (C) | 170.4 |
| 9' (C) | 39.8 |
| 10' (C) | 151.1 |
| 11' (CH2) | 34.3 |
| 12' (CH2) | 30.3 |
| 13' (C) | 40.2 |
| 14' (C) | 44.3 |
| 15' (CH2) | 28.4 |
| 16' (CH2) | 35.6 |
| 17' (C) | 38.2 |
| 18' (CH) | 43.5 |
| 19' (CH2) | 32 |
| 20' (CH) | 41.9 |
| 21' (C) | 213.5 |
| 22' (CH2) | 52.6 |
| 23' (CH3) | 12.8 |
| 25' (CH3) | 38.9 |
| 26' (CH3) | 20.9 |
| 27' (CH3) | 19.7 |
| 28' (CH3) | 32.6 |
| 30' (CH3) | 15.1 |
