Spektraris NMR
Xuxuarine Cα
Common Name: Xuxuarine 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)63-56(62)42(59)26-33-32(55(56,12)64-45)13-14-38-48(33,5)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=OVGKPRSKOPTIPZ-NUDZZUPJSA-N
Formula: C56H70O8
Molecular Weight: 871.152302
Exact Mass: 870.507069
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Shirota, O., Morita, H., Takeya, K., Itokawa, H. Tetrahedron (1995) 51, 1107-20
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) | 115.6 |
| 2 (C) | 190.26 |
| 3 (C) | 92.26 |
| 4 (C) | 79.43 |
| 5 (C) | 130.38 |
| 6 (CH) | 126.64 |
| 7 (CH) | 116.34 |
| 8 (C) | 160.18 |
| 9 (C) | 41.6 |
| 10 (C) | 173.72 |
| 11 (CH2) | 33.48 |
| 12 (CH2) | 29.8 |
| 13 (C) | 39.4 |
| 14 (C) | 43.98 |
| 15 (CH2) | 28.09 |
| 16 (CH2) | 29.48 |
| 17 (C) | 44.84 |
| 18 (CH) | 44.95 |
| 19 (CH2) | 32.08 |
| 20 (CH) | 40.8 |
| 21 (C) | 213.48 |
| 22 (CH) | 76.47 |
| 23 (CH3) | 22.22 |
| 25 (CH3) | 35.63 |
| 26 (CH3) | 22.37 |
| 27 (CH3) | 20.83 |
| 28 (CH3) | 24.97 |
| 30 (CH3) | 14.7 |
| 1' (CH) | 111.34 |
| 2' (C) | 144.74 |
| 3' (C) | 137.74 |
| 4' (C) | 127.91 |
| 5' (C) | 124.48 |
| 6' (C) | 187.56 |
| 7' (CH) | 126.2 |
| 8' (C) | 170.5 |
| 9' (C) | 39.77 |
| 10' (C) | 150.51 |
| 11' (CH2) | 34.31 |
| 12' (CH2) | 30.19 |
| 13' (C) | 40.21 |
| 14' (C) | 44.32 |
| 15' (CH2) | 28.43 |
| 16' (CH2) | 35.56 |
| 17' (C) | 38.18 |
| 18' (CH) | 43.56 |
| 19' (CH2) | 31.99 |
| 20' (CH) | 41.86 |
| 21' (C) | 213.48 |
| 22' (CH2) | 52.57 |
| 23' (CH3) | 12.94 |
| 25' (CH3) | 38.52 |
| 26' (CH3) | 20.78 |
| 27' (CH3) | 19.67 |
| 28' (CH3) | 32.56 |
| 30' (CH3) | 15.06 |
