Spektraris NMR
xyloccensin S
Common Name: xyloccensin S
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C35H40O16/c1-15(36)45-20-12-33-30(6)23(22(40)25(41)43-8)28(4)14-32(30,42)35(48-17(3)38,26(28)46-16(2)37)27-34(33,51-31(7,49-27)50-33)19-11-21(39)47-24(29(19,20)5)18-9-10-44-13-18/h9-11,13,20,22-24,26-27,40,42H,12,14H2,1-8H3/t20-,22+,23-,24-,26-,27-,28-,29-,30+,31?,32+,33-,34+,35-/m0/s1
InChIKey: InChIKey=OYXNCSDIMIKPHP-MPSRECAQSA-N
Formula: C35H40O16
Molecular Weight: 716.683865
Exact Mass: 716.231635
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Cui, J., Deng, Z., Li, J., Fu, H., Proksch, P., Lin, W. Phytochemistry (2005) 66, 2334-9
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) | 83.9 |
| 2 (C) | 84.2 |
| 3 (CH) | 85.6 |
| 4 (C) | 44.4 |
| 5 (CH) | 45.2 |
| 6 (CH) | 70.9 |
| 7 (C) | 174.5 |
| 8 (C) | 83.6 |
| 9 (C) | 86.4 |
| 10 (C) | 48.7 |
| 11 (CH2) | 32.6 |
| 12 (CH) | 68.9 |
| 13 (C) | 42.9 |
| 14 (C) | 152.8 |
| 15 (CH) | 124 |
| 16 (C) | 163.4 |
| 17 (CH) | 78.9 |
| 18 (CH3) | 14.4 |
| 19 (CH3) | 17.1 |
| 20 (C) | 121.1 |
| 21 (CH) | 141.8 |
| 22 (CH) | 110.2 |
| 23 (CH) | 143.1 |
| 28 (CH3) | 15.3 |
| 29 (CH2) | 40.8 |
| 30 (CH) | 74.1 |
| 2a (C) | 170.6 |
| 2b (CH3) | 21.9 |
| 3a (C) | 168.9 |
| 3b (CH3) | 21.7 |
| 7a (CH3) | 53.1 |
| 8a (C) | 119.6 |
| 8b (CH3) | 16.5 |
| 12a (C) | 170.6 |
| 12b (CH3) | 19.9 |
