Spektraris NMR
Xuxuasin B
Common Name: Xuxuasin B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C56H72O7/c1-28-23-39-49(5,27-37(28)58)17-20-55(11)47-46-45(41-31(4)43(60)36(57)26-35(41)50(47,6)18-21-53(39,55)9)63-44-30(3)32-13-15-52(8)34(33(32)25-38(44)62-46)14-16-54(10)40-24-29(2)42(59)48(61)51(40,7)19-22-56(52,54)12/h13-15,25-26,28-29,39-40,45-48,57,60-61H,16-24,27H2,1-12H3/t28-,29-,39-,40-,45-,46-,47+,48-,49+,50+,51-,52-,53+,54+,55-,56-/m1/s1
InChIKey: InChIKey=RIMKPMDQRONZDY-FWBWHMLZSA-N
Formula: C56H72O7
Molecular Weight: 857.168779
Exact Mass: 856.527805
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Shirota, O., Sekita, S., Satake, M., Morita, H., Takeya, K., Itokawa, H. Chem Pharm Bull (2004) 52, 1148-50
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) | 108.2 |
| 2 (C) | 144.5 |
| 3 (C) | 140.7 |
| 4 (C) | 122.9 |
| 5 (C) | 124.7 |
| 6 (CH) | 71.4 |
| 7 (CH) | 74.1 |
| 8 (C) | 43.6 |
| 9 (C) | 40.4 |
| 10 (C) | 143.7 |
| 11 (CH2) | 34.5 |
| 12 (CH2) | 30.2 |
| 13 (C) | 40.6 |
| 14 (C) | 40.4 |
| 15 (CH2) | 29.3 |
| 16 (CH2) | 35.5 |
| 17 (C) | 37.9 |
| 18 (CH) | 43.7 |
| 19 (CH2) | 31.9 |
| 20 (CH) | 42.2 |
| 21 (C) | 214.6 |
| 22 (CH2) | 53.9 |
| 23 (CH3) | 11.3 |
| 25 (CH3) | 29.1 |
| 26 (CH3) | 15.7 |
| 27 (CH3) | 19.2 |
| 28 (CH3) | 33.1 |
| 30 (CH3) | 15.2 |
| 1' (CH) | 109.7 |
| 2' (C) | 141.4 |
| 3' (C) | 140.3 |
| 4' (C) | 121.8 |
| 5' (C) | 124.3 |
| 6' (CH) | 119.8 |
| 7' (CH) | 138.1 |
| 8' (C) | 43.9 |
| 9' (C) | 143 |
| 10' (C) | 131.8 |
| 11' (CH) | 122.6 |
| 12' (CH2) | 37.4 |
| 13' (C) | 40.1 |
| 14' (C) | 40.4 |
| 15' (CH2) | 23.6 |
| 16' (CH2) | 29.5 |
| 17' (C) | 45.3 |
| 18' (CH) | 46.7 |
| 19' (CH2) | 32.1 |
| 20' (CH) | 41.3 |
| 21' (C) | 214.5 |
| 22' (CH) | 75.4 |
| 23' (CH3) | 10.7 |
| 25' (CH3) | 22.4 |
| 26' (CH3) | 19.8 |
| 27' (CH3) | 21.4 |
| 28' (CH3) | 24.2 |
| 29' (CH3) | 15 |
