Spektraris NMR
Xuxuarine F a
Common Name: Xuxuarine F a
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C58H74O8/c1-32-26-41-49(4,30-38(32)60)19-23-53(8)40-15-14-34-35(51(40,6)20-24-54(41,53)9)28-44(61)58(63)57(34,12)66-46-33(2)45-36(27-39(46)65-58)52(7)21-25-56(11)43-31-50(5,47(62)64-13)17-16-48(43,3)18-22-55(56,10)42(52)29-37(45)59/h14-15,27-29,32,41,43,63H,16-26,30-31H2,1-13H3/t32-,41-,43-,48-,49+,50-,51+,52+,53-,54+,55-,56+,57+,58-/m1/s1
InChIKey: InChIKey=PSFMVNQMALWVGE-XSYFVEIGSA-N
Formula: C58H74O8
Molecular Weight: 899.205537
Exact Mass: 898.538369
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, 739-46
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) | 79.3 |
| 5 (C) | 130.3 |
| 6 (CH) | 126.6 |
| 7 (CH) | 116.3 |
| 8 (C) | 160.3 |
| 9 (C) | 41.7 |
| 10 (C) | 173.7 |
| 11 (CH2) | 33.2 |
| 12 (CH2) | 29.9 |
| 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) | 144.6 |
| 3' (C) | 137.6 |
| 4' (C) | 127.6 |
| 5' (C) | 124.5 |
| 6' (C) | 187.9 |
| 7' (CH) | 126.1 |
| 8' (C) | 171.7 |
| 9' (C) | 40 |
| 10' (C) | 150.5 |
| 11' (CH2) | 34.2 |
| 12' (CH2) | 29.9 |
| 13' (C) | 39 |
| 14' (C) | 44.7 |
| 15' (CH2) | 28.5 |
| 16' (CH2) | 36.4 |
| 17' (C) | 30.5 |
| 18' (CH) | 44.3 |
| 19' (CH2) | 30.9 |
| 20' (C) | 40.4 |
| 21' (CH2) | 29.9 |
| 22' (CH2) | 34.7 |
| 23' (CH3) | 13 |
| 25' (CH3) | 37.6 |
| 26' (CH3) | 20.8 |
| 27' (CH3) | 18.3 |
| 28' (CH3) | 31.6 |
| 29' (C) | 178.7 |
| 30' (CH3) | 32.7 |
| 29'a (CH3) | 51.6 |
