Spektraris NMR
xyloccensin Y
Common Name: xyloccensin Y
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C36H48O12/c1-10-19(4)28(40)47-30-34-21(11-13-32(7)23(34)16-25(38)45-26(32)20-12-14-44-17-20)33(8)22(15-24(37)43-9)31(5,6)29(46-27(39)18(2)3)35(30,41)36(33,42)48-34/h12,14,16-19,21-22,26,29-30,41-42H,10-11,13,15H2,1-9H3/t19?,21-,22+,26+,29+,30+,32-,33-,34-,35+,36-/m1/s1
InChIKey: InChIKey=GEBIODNQUHSEMX-KZRFVEJOSA-N
Formula: C36H48O12
Molecular Weight: 672.760508
Exact Mass: 672.314577
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Roy, A.D., Kumar, R., Gupta, P., Khaliq, T., Narender, T., Aggarwal, V., Roy, R. Magn Reson Chem (2006) 44, 1054-7
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) | 108.8 |
| 2 (C) | 81.1 |
| 3 (CH) | 82.5 |
| 4 (C) | 38.6 |
| 5 (CH) | 40.1 |
| 6 (CH2) | 31.8 |
| 7 (C) | 173.7 |
| 8 (C) | 80.4 |
| 9 (CH) | 51.3 |
| 10 (C) | 42.2 |
| 11 (CH2) | 14.9 |
| 12 (CH2) | 24.9 |
| 13 (C) | 38.8 |
| 14 (C) | 158.4 |
| 15 (CH) | 118.5 |
| 16 (C) | 163.1 |
| 17 (CH) | 81.2 |
| 18 (CH3) | 19.5 |
| 19 (CH3) | 20.6 |
| 20 (C) | 119.9 |
| 21 (CH) | 141.2 |
| 22 (CH) | 109.9 |
| 23 (CH) | 142.9 |
| 28 (CH3) | 24.3 |
| 29 (CH3) | 21.5 |
| 30 (CH) | 75.3 |
| 3a (C) | 177.1 |
| 3b (CH) | 34 |
| 3c (CH3) | 18.9 |
| 3ba (CH3) | 19.1 |
| 7a (CH3) | 51.9 |
| 30a (C) | 175 |
| 30b (CH) | 40.9 |
| 30c (CH2) | 26.3 |
| 30d (CH3) | 11.5 |
| 30ba (CH3) | 16.1 |
