Spektraris NMR
Xuxuasin A
Common Name: Xuxuasin A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C56H72O6/c1-29-23-41-49(5,27-38(29)58)17-20-55(11)48-47-46(43-32(4)44(60)37(57)26-36(43)51(48,7)19-21-53(41,55)9)62-45-31(3)33-13-15-52(8)35(34(33)25-40(45)61-47)14-16-54(10)42-24-30(2)39(59)28-50(42,6)18-22-56(52,54)12/h13-15,25-26,29-30,41-42,46-48,57,60H,16-24,27-28H2,1-12H3/t29-,30-,41-,42-,46-,47-,48+,49+,50+,51+,52-,53+,54+,55-,56-/m1/s1
InChIKey: InChIKey=CCZAEQUGYKPALJ-RVLNTWFXSA-N
Formula: C56H72O6
Molecular Weight: 841.169374
Exact Mass: 840.53289
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) | 122.8 |
| 5 (C) | 124.7 |
| 6 (CH) | 71.4 |
| 7 (CH) | 74.1 |
| 8 (CH) | 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) | 43.8 |
| 19 (CH2) | 31.9 |
| 20 (CH) | 42.2 |
| 21 (C) | 214.7 |
| 22 (CH2) | 53.9 |
| 23 (CH3) | 11.3 |
| 25 (CH3) | 29.1 |
| 26 (CH3) | 15.7 |
| 27 (CH3) | 19.3 |
| 28 (CH3) | 33.1 |
| 30 (CH3) | 15.2 |
| 1' (CH) | 109.7 |
| 2' (C) | 141.5 |
| 3' (C) | 140.3 |
| 4' (C) | 121.8 |
| 5' (C) | 124.3 |
| 6' (CH) | 119.7 |
| 7' (CH) | 138.2 |
| 8' (C) | 43.9 |
| 9' (C) | 142.8 |
| 10' (C) | 131.8 |
| 11' (CH) | 122.7 |
| 12' (CH2) | 37.5 |
| 13' (C) | 40.1 |
| 14' (C) | 40.7 |
| 15' (CH2) | 24 |
| 16' (CH2) | 35.9 |
| 17' (C) | 39.2 |
| 18' (CH) | 45.7 |
| 19' (CH2) | 32.5 |
| 20' (CH) | 42.4 |
| 21' (C) | 214.9 |
| 22' (CH2) | 51.2 |
| 23' (CH3) | 10.7 |
| 25' (CH3) | 22.4 |
| 26' (CH3) | 19.6 |
| 27' (CH3) | 20.6 |
| 28' (CH3) | 31.5 |
| 29' (CH3) | 15.4 |
