Spektraris NMR
Xuxuarine Ja
Common Name: Xuxuarine Ja
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C58H76O9/c1-31-24-40-48(3,28-37(31)60)16-20-53(8)39-15-14-33-34(50(39,5)18-22-54(40,53)9)26-43(61)58(64)57(33,12)67-46-32(2)45-35(25-38(46)66-58)51(6)19-23-56(11)42-29-52(7,47(63)65-13)44(62)30-49(42,4)17-21-55(56,10)41(51)27-36(45)59/h14-15,25-27,31-32,35,40,42,45-46,64H,16-24,28-30H2,1-13H3/t31-,32?,35?,40-,42-,45?,46?,48+,49+,50+,51+,52+,53-,54+,55-,56+,57+,58-/m1/s1
InChIKey: InChIKey=QUFBOMYRXOMFMX-GMTKWLJASA-N
Formula: C58H76O9
Molecular Weight: 917.220824
Exact Mass: 916.548934
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Shirota, O., Sekita, S., Satake, M., Morita, H., Takeya, K., Itokawa, H. Helv Chim Acta (2004) 87, 1536-44
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) | 115.5 |
| 2 (C) | 190.2 |
| 3 (C) | 92 |
| 4 (C) | 79.4 |
| 5 (C) | 130.3 |
| 6 (CH) | 126.6 |
| 7 (CH) | 116.2 |
| 8 (C) | 160.4 |
| 9 (C) | 41.7 |
| 10 (C) | 173.7 |
| 11 (CH2) | 33.2 |
| 12 (CH2) | 29.8 |
| 13 (C) | 39.4 |
| 14 (C) | 44.3 |
| 15 (CH2) | 28.3 |
| 16 (CH2) | 35.4 |
| 17 (C) | 38.2 |
| 18 (CH) | 43.4 |
| 19 (CH2) | 32.1 |
| 20 (CH) | 41.9 |
| 21 (C) | 213.6 |
| 22 (CH2) | 52.5 |
| 23 (CH3) | 22.3 |
| 25 (CH3) | 35.6 |
| 26 (CH3) | 22.3 |
| 27 (CH3) | 20 |
| 28 (CH3) | 32.6 |
| 30 (CH3) | 15.1 |
| 1' (CH) | 111.4 |
| 2' (C) | 144.7 |
| 3' (CH) | 137.7 |
| 4' (CH) | 127.8 |
| 5' (CH) | 124.5 |
| 6' (C) | 187.7 |
| 7' (CH) | 126.2 |
| 8' (C) | 170.8 |
| 9' (C) | 39.8 |
| 10' (CH) | 150.3 |
| 11' (CH2) | 34.1 |
| 12' (CH2) | 29.9 |
| 13' (C) | 39.2 |
| 14' (C) | 44.3 |
| 15' (CH2) | 28.6 |
| 16' (CH2) | 35.7 |
| 17' (C) | 37.1 |
| 18' (CH) | 43.9 |
| 19' (CH2) | 34.2 |
| 20' (C) | 53.6 |
| 21' (C) | 209.4 |
| 22' (CH2) | 51.9 |
| 23' (CH3) | 13 |
| 25' (CH3) | 38.2 |
| 26' (CH3) | 21.2 |
| 27' (CH3) | 17.8 |
| 28' (CH3) | 32.6 |
| 29' (C) | 175 |
| 30' (CH3) | 25.1 |
| 29'a (CH3) | 52.5 |
