Spektraris NMR
Methyl Xuxuarine Aα
Common Name: Methyl Xuxuarine Aα
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C57H72O7/c1-31-24-42-48(4,29-38(31)59)16-20-52(8)41-15-14-34-35(50(41,6)18-22-53(42,52)9)27-45(61)57(62-13)56(34,12)64-47-33(3)46-36(26-40(47)63-57)51(7)19-23-54(10)43-25-32(2)39(60)30-49(43,5)17-21-55(54,11)44(51)28-37(46)58/h14-15,26-28,31-32,42-43H,16-25,29-30H2,1-13H3/t31-,32-,42-,43-,48+,49+,50+,51+,52-,53+,54+,55-,56+,57-/m1/s1
InChIKey: InChIKey=NOUYRBWZTQHLEP-PKOIHINPSA-N
Formula: C57H72O7
Molecular Weight: 869.179515
Exact Mass: 868.527805
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) | 118.83 |
| 2 (C) | 192.47 |
| 3 (C) | 95.03 |
| 4 (C) | 79.82 |
| 5 (C) | 130.49 |
| 6 (CH) | 125.48 |
| 7 (CH) | 116.14 |
| 8 (C) | 159.44 |
| 9 (C) | 40.97 |
| 10 (C) | 169.67 |
| 11 (CH2) | 33.13 |
| 12 (CH2) | 29.78 |
| 13 (C) | 39.29 |
| 14 (C) | 44.1 |
| 15 (CH2) | 28.28 |
| 16 (CH2) | 35.43 |
| 17 (C) | 38.19 |
| 18 (CH) | 43.33 |
| 19 (CH2) | 41.89 |
| 20 (CH) | 31.99 |
| 21 (C) | 213.58 |
| 22 (CH2) | 52.48 |
| 23 (CH3) | 21.53 |
| 25 (CH3) | 35.56 |
| 26 (CH3) | 22.39 |
| 27 (CH3) | 19.74 |
| 28 (CH3) | 32.52 |
| 30 (CH3) | 15.06 |
| 1' (CH) | 110.89 |
| 2' (C) | 144.3 |
| 3' (C) | 138.23 |
| 4' (C) | 127.97 |
| 5' (C) | 124.6 |
| 6' (C) | 187.59 |
| 7' (CH) | 126.16 |
| 8' (C) | 170.58 |
| 9' (C) | 39.78 |
| 10' (C) | 150.48 |
| 11' (CH2) | 34.46 |
| 12' (CH2) | 30.07 |
| 13' (C) | 40.19 |
| 14' (C) | 44.32 |
| 15' (CH2) | 28.39 |
| 16' (CH2) | 35.51 |
| 17' (C) | 38.19 |
| 18' (CH) | 43.46 |
| 19' (CH2) | 41.89 |
| 20' (CH) | 32.05 |
| 21' (C) | 213.7 |
| 22' (CH2) | 52.59 |
| 23' (CH3) | 12.97 |
| 25' (CH3) | 38.5 |
| 26' (CH3) | 20.76 |
| 27' (CH3) | 19.94 |
| 28' (CH3) | 32.58 |
| 30' (CH3) | 15.1 |
| 3a (CH3) | 53.21 |
