Spektraris NMR
Xuxuarine Aα
Common Name: Xuxuarine Aα
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C56H70O7/c1-30-23-41-47(4,28-37(30)58)15-19-51(8)40-14-13-33-34(49(40,6)17-21-52(41,51)9)26-44(60)56(61)55(33,12)63-46-32(3)45-35(25-39(46)62-56)50(7)18-22-53(10)42-24-31(2)38(59)29-48(42,5)16-20-54(53,11)43(50)27-36(45)57/h13-14,25-27,30-31,41-42,61H,15-24,28-29H2,1-12H3/t30-,31-,41-,42-,47+,48+,49+,50+,51-,52+,53+,54-,55+,56-/m1/s1
InChIKey: InChIKey=QCUJGLWGIRBTJM-XQAMHQRFSA-N
Formula: C56H70O7
Molecular Weight: 855.152897
Exact Mass: 854.512155
NMR Solvent: C5D5N
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) | 115.53 |
| 2 (C) | 190.09 |
| 3 (C) | 91.96 |
| 4 (C) | 79.25 |
| 5 (C) | 130.2 |
| 6 (CH) | 126.35 |
| 7 (CH) | 116.09 |
| 8 (C) | 160.23 |
| 9 (C) | 41.52 |
| 10 (C) | 173.35 |
| 11 (CH2) | 33.14 |
| 12 (CH2) | 29.67 |
| 13 (C) | 39.3 |
| 14 (C) | 44.12 |
| 15 (CH2) | 28.18 |
| 16 (CH2) | 35.45 |
| 17 (C) | 38.04 |
| 18 (CH) | 43.39 |
| 19 (CH2) | 31.94 |
| 20 (CH) | 41.69 |
| 21 (C) | 213.34 |
| 22 (CH2) | 52.41 |
| 23 (CH3) | 22.14 |
| 25 (CH3) | 35.45 |
| 26 (CH3) | 22.14 |
| 27 (CH3) | 19.79 |
| 28 (CH3) | 32.42 |
| 30 (CH3) | 14.94 |
| 1' (CH) | 111.21 |
| 2' (C) | 144.68 |
| 3' (C) | 137.58 |
| 4' (C) | 127.65 |
| 5' (C) | 124.17 |
| 6' (C) | 187.41 |
| 7' (CH) | 125.96 |
| 8' (C) | 170.46 |
| 9' (C) | 39.64 |
| 10' (C) | 150.34 |
| 11' (CH2) | 34.17 |
| 12' (CH2) | 30.03 |
| 13' (C) | 40.07 |
| 14' (C) | 44.18 |
| 15' (CH2) | 28.29 |
| 16' (CH2) | 35.31 |
| 17' (C) | 38.01 |
| 18' (CH) | 43.25 |
| 19' (CH2) | 31.85 |
| 20' (CH) | 41.69 |
| 21' (C) | 213.34 |
| 22' (CH2) | 52.31 |
| 23' (CH3) | 12.82 |
| 25' (CH3) | 38.37 |
| 26' (CH3) | 20.65 |
| 27' (CH3) | 19.52 |
| 28' (CH3) | 32.4 |
| 30' (CH3) | 14.94 |
