Spektraris NMR
Xyloccensin U
Common Name: Xyloccensin U
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C35H44O14/c1-16(36)45-24-11-23-33(7)21(12-25(40)43-8)31(5)15-34(33,49-19(4)39)27(29(31)46-17(2)37)30(47-18(3)38)35(23,42)22-13-26(41)48-28(32(22,24)6)20-9-10-44-14-20/h9-10,14,21-24,27-30,42H,11-13,15H2,1-8H3/t21-,22+,23+,24-,27-,28-,29+,30+,31-,32-,33-,34-,35-/m0/s1
InChIKey: InChIKey=OCQSEGZYQFQJPG-KZVLHSAKSA-N
Formula: C35H44O14
Molecular Weight: 688.716819
Exact Mass: 688.273106
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Cui, J., Wu, J., Deng, Z., Proksch, P., Lin, W. J Nat Prod (2007) 70, 772-8
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Limonoids; 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 (C) | 88.2 |
| 2 (CH) | 46.5 |
| 3 (CH) | 75.5 |
| 4 (C) | 45.3 |
| 5 (CH) | 38.1 |
| 6 (CH2) | 33.3 |
| 7 (C) | 173.1 |
| 8 (C) | 73.5 |
| 9 (CH) | 48.5 |
| 10 (C) | 46.4 |
| 11 (CH2) | 28.1 |
| 12 (CH) | 71.7 |
| 13 (C) | 39.3 |
| 14 (CH) | 46.4 |
| 15 (CH2) | 28 |
| 16 (C) | 169.7 |
| 17 (CH) | 76.9 |
| 18 (CH3) | 18.9 |
| 19 (CH3) | 22.8 |
| 20 (C) | 120.7 |
| 21 (CH) | 140.6 |
| 22 (CH) | 109.2 |
| 23 (CH) | 143.7 |
| 28 (CH3) | 15.1 |
| 29 (CH2) | 39.7 |
| 30 (CH) | 70.1 |
| 1a (C) | 169.8 |
| 1b (CH3) | 21 |
| 3a (C) | 169.9 |
| 3b (CH3) | 21.3 |
| 7a (CH3) | 52 |
| 12a (C) | 168.5 |
| 12b (CH3) | 22.8 |
| 30a (C) | 170.6 |
| 30b (CH3) | 21.4 |
