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-/m1/s1
InChIKey: InChIKey=OYXNCSDIMIKPHP-DCDDVVCRSA-N
Formula: C35H40O16
Molecular Weight: 716.683865
Exact Mass: 716.231635
NMR Solvent: CD3COCD3
MHz:
Calibration:
NMR references: 13C - Wu, J., Xiao, Q., Zhang, S., Li, X., Xiao, Z., Ding, H., Li, Q. Tetrahedron (2005) 61, 8382-9
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) | 84.8 |
| 2 (C) | 84.5 |
| 3 (CH) | 86.6 |
| 4 (C) | 45.1 |
| 5 (CH) | 46 |
| 6 (CH) | 71.1 |
| 7 (C) | 176.9 |
| 8 (C) | 85 |
| 9 (C) | 87.1 |
| 10 (C) | 49.5 |
| 11 (CH2) | 33.2 |
| 12 (CH) | 69.5 |
| 13 (C) | 43.7 |
| 14 (C) | 154 |
| 15 (CH) | 124.5 |
| 16 (C) | 163.6 |
| 17 (CH) | 79.4 |
| 18 (CH3) | 15 |
| 19 (CH3) | 17.5 |
| 20 (C) | 122.4 |
| 21 (CH) | 142.7 |
| 22 (CH) | 111.1 |
| 23 (CH) | 144.3 |
| 28 (CH3) | 15.8 |
| 29 (CH2) | 41.6 |
| 30 (CH) | 74.9 |
| 2a (C) | 168.9 |
| 2b (CH3) | 21.6 |
| 3a (C) | 170.9 |
| 3b (CH3) | 21.8 |
| 7a (CH3) | 53 |
| 8a (C) | 120.5 |
| 8b (CH3) | 16.5 |
| 12a (C) | 170.7 |
| 12b (CH3) | 20 |
