Spektraris NMR
Xuxuarine Ib
Common Name: Xuxuarine Ib
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C58H74O9/c1-31-26-39-52(7,46(62)44(31)61)21-25-55(10)40-29-36(59)43-32(2)45-37(27-35(43)51(40,6)20-23-54(39,55)9)66-58(64)42(60)28-34-33(57(58,12)67-45)14-15-38-50(34,5)19-24-56(11)41-30-49(4,47(63)65-13)17-16-48(41,3)18-22-53(38,56)8/h14-15,27-29,31,39,41,46,62,64H,16-26,30H2,1-13H3/t31-,39-,41-,46-,48-,49-,50+,51+,52-,53-,54+,55-,56+,57-,58+/m1/s1
InChIKey: InChIKey=DCOXHYBPGSQNLA-OBVKGYOXSA-N
Formula: C58H74O9
Molecular Weight: 915.204942
Exact Mass: 914.533284
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) | 114.6 |
| 2 (C) | 189.4 |
| 3 (C) | 91.1 |
| 4 (C) | 77.2 |
| 5 (C) | 131.8 |
| 6 (CH) | 128.9 |
| 7 (CH) | 117.2 |
| 8 (C) | 164.4 |
| 9 (C) | 44 |
| 10 (C) | 173.2 |
| 11 (CH2) | 32.8 |
| 12 (CH2) | 29.6 |
| 13 (C) | 38.6 |
| 14 (C) | 44.4 |
| 15 (CH2) | 28.6 |
| 16 (CH2) | 36.4 |
| 17 (C) | 30.5 |
| 18 (CH) | 44.3 |
| 19 (CH2) | 30.8 |
| 20 (C) | 40.4 |
| 21 (CH2) | 30.1 |
| 22 (CH2) | 34.7 |
| 23 (CH3) | 24.6 |
| 25 (CH3) | 39.1 |
| 26 (CH3) | 22.4 |
| 27 (CH3) | 18.2 |
| 28 (CH3) | 31.6 |
| 29 (C) | 178.8 |
| 30 (CH3) | 32.8 |
| 1' (CH) | 110.5 |
| 2' (C) | 145.2 |
| 3' (C) | 137.6 |
| 4' (C) | 128.6 |
| 5' (C) | 123.9 |
| 6' (C) | 187.2 |
| 7' (CH) | 126.2 |
| 8' (C) | 169.9 |
| 9' (C) | 39.7 |
| 10' (C) | 151.1 |
| 11' (CH2) | 34.3 |
| 12' (CH2) | 30.1 |
| 13' (C) | 40.1 |
| 14' (C) | 43.9 |
| 15' (CH2) | 28.2 |
| 16' (CH2) | 29.5 |
| 17' (C) | 44.9 |
| 18' (CH) | 45 |
| 19' (CH2) | 31.9 |
| 20' (CH) | 40.9 |
| 21' (C) | 213.6 |
| 22' (CH) | 76.7 |
| 23' (CH3) | 13.2 |
| 25' (CH3) | 38.9 |
| 26' (CH3) | 20.9 |
| 27' (CH3) | 20.7 |
| 28' (CH3) | 25 |
| 30' (CH3) | 14.7 |
| 29a (CH3) | 51.6 |
