Spektraris NMR
Xuxuarine I a
Common Name: Xuxuarine I a
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-QVKCREGFSA-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) | 115.2 |
| 2 (C) | 190.2 |
| 3 (C) | 92 |
| 4 (C) | 79.4 |
| 5 (C) | 129.8 |
| 6 (CH) | 126.8 |
| 7 (CH) | 116.1 |
| 8 (C) | 161.5 |
| 9 (C) | 42 |
| 10 (C) | 174.3 |
| 11 (CH2) | 32.9 |
| 12 (CH2) | 29.5 |
| 13 (C) | 38.1 |
| 14 (C) | 44.7 |
| 15 (CH2) | 28.4 |
| 16 (CH2) | 36.3 |
| 17 (C) | 30.5 |
| 18 (CH) | 44.1 |
| 19 (CH2) | 30.9 |
| 20 (C) | 40.4 |
| 21 (CH2) | 29.8 |
| 22 (CH2) | 34.7 |
| 23 (CH3) | 22.2 |
| 25 (CH3) | 34.9 |
| 26 (CH3) | 22.5 |
| 27 (CH3) | 18.7 |
| 28 (CH3) | 31.6 |
| 29 (C) | 178.9 |
| 30 (CH3) | 32.7 |
| 1' (CH) | 111.4 |
| 2' (C) | 144.7 |
| 3' (C) | 137.7 |
| 4' (C) | 127.8 |
| 5' (C) | 124.5 |
| 6' (C) | 187.7 |
| 7' (CH) | 126.1 |
| 8' (C) | 170.4 |
| 9' (C) | 39.7 |
| 10' (C) | 150.4 |
| 11' (CH2) | 34.5 |
| 12' (CH2) | 30.2 |
| 13' (C) | 40.1 |
| 14' (C) | 44 |
| 15' (CH2) | 28.2 |
| 16' (CH2) | 29.6 |
| 17' (C) | 44.9 |
| 18' (CH) | 45 |
| 19' (CH2) | 32 |
| 20' (CH) | 40.9 |
| 21' (C) | 213.7 |
| 22' (CH) | 76.5 |
| 23' (CH3) | 13 |
| 25' (CH3) | 38.7 |
| 26' (CH3) | 20.9 |
| 27' (CH3) | 20.6 |
| 28' (CH3) | 25 |
| 30' (CH3) | 14.8 |
| 29a (CH3) | 51.6 |
