Spektraris NMR
Xuxuarine Bβ
Common Name: Xuxuarine Bβ
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C56H70O9/c1-28-23-37-49(6,45(61)42(28)59)17-21-51(8)36-14-13-31-32(47(36,4)15-19-52(37,51)9)26-40(58)56(63)55(31,12)65-44-30(3)41-33(25-35(44)64-56)48(5)16-20-53(10)38-24-29(2)43(60)46(62)50(38,7)18-22-54(53,11)39(48)27-34(41)57/h13-14,25-29,37-38,45-46,61-63H,15-24H2,1-12H3/t28-,29-,37-,38-,45-,46+,47+,48+,49-,50-,51-,52+,53+,54-,55-,56+/m1/s1
InChIKey: InChIKey=ZHALWCABSYEFBP-WACODLCMSA-N
Formula: C56H70O9
Molecular Weight: 887.151707
Exact Mass: 886.501984
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) | 115.02 |
| 2 (C) | 189.43 |
| 3 (C) | 91.15 |
| 4 (C) | 76.83 |
| 5 (C) | 132 |
| 6 (CH) | 128.56 |
| 7 (CH) | 117.21 |
| 8 (C) | 162.85 |
| 9 (C) | 43.59 |
| 10 (C) | 172.65 |
| 11 (CH2) | 33.23 |
| 12 (CH2) | 27.76 |
| 13 (C) | 39.59 |
| 14 (C) | 43.42 |
| 15 (CH2) | 28.09 |
| 16 (CH2) | 29.5 |
| 17 (C) | 44.75 |
| 18 (CH) | 44.91 |
| 19 (CH2) | 31.84 |
| 20 (CH) | 40.76 |
| 21 (C) | 213.43 |
| 22 (CH) | 76.5 |
| 23 (CH3) | 24.42 |
| 25 (CH3) | 39.67 |
| 26 (CH3) | 22.28 |
| 27 (CH3) | 20.33 |
| 28 (CH3) | 24.95 |
| 30 (CH3) | 14.65 |
| 1' (CH) | 110.39 |
| 2' (C) | 145.12 |
| 3' (C) | 137.57 |
| 4' (C) | 128.47 |
| 5' (C) | 123.8 |
| 6' (C) | 187.04 |
| 7' (CH) | 126.05 |
| 8' (C) | 169.88 |
| 9' (C) | 39.67 |
| 10' (C) | 151.04 |
| 11' (CH2) | 34.25 |
| 12' (CH2) | 29.98 |
| 13' (C) | 40.04 |
| 14' (C) | 43.91 |
| 15' (CH2) | 28.09 |
| 16' (CH2) | 29.39 |
| 17' (C) | 44.71 |
| 18' (CH) | 44.91 |
| 19' (CH2) | 31.84 |
| 20' (CH) | 40.76 |
| 21' (C) | 213.35 |
| 22' (CH) | 76.27 |
| 23' (CH3) | 13.09 |
| 25' (CH3) | 38.77 |
| 26' (CH3) | 20.85 |
| 27' (CH3) | 20.54 |
| 28' (CH3) | 24.87 |
| 30' (CH3) | 14.65 |
