Spektraris NMR
Tabularisin O
Common Name: Tabularisin O
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C40H50O17/c1-11-21(43)23-25-34(7,27(53-29(23)45)20-12-13-50-15-20)22(51-18(4)41)14-37-35(8)26(24(30(46)49-10)52-19(5)42)33(6)16-38(35)39(48,32(33)54-28(44)17(2)3)31(47)40(25,37)57-36(9,55-37)56-38/h12-13,15,17,22-27,31-32,47-48H,11,14,16H2,1-10H3/t22-,23+,24+,25+,26-,27-,31+,32-,33-,34+,35-,36?,37-,38+,39+,40+/m0/s1
InChIKey: InChIKey=OGWZVLCRHREXBQ-CLSZACEYSA-N
Formula: C40H50O17
Molecular Weight: 802.816357
Exact Mass: 802.3048
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - C, R., Zhang, Yang, S.P., Chen, X.Q., Wu, Y., Zhen, X.C., Yue, J.M. Helv Chim Acta (2008) 91, 2338-50
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) | 83.6 |
| 2 (C) | 78.5 |
| 3 (CH) | 83.1 |
| 4 (C) | 45.1 |
| 5 (CH) | 40.7 |
| 6 (CH) | 71.5 |
| 7 (C) | 169.6 |
| 8 (C) | 85.7 |
| 9 (C) | 85.3 |
| 10 (C) | 46.4 |
| 11 (CH2) | 31.3 |
| 12 (CH) | 68.4 |
| 13 (C) | 40.7 |
| 14 (CH) | 45.9 |
| 15 (CH) | 48.7 |
| 16 (C) | 169.3 |
| 17 (CH) | 76.7 |
| 18 (CH3) | 13.9 |
| 19 (CH3) | 13.4 |
| 20 (C) | 120.7 |
| 21 (CH) | 140.3 |
| 22 (CH) | 109.3 |
| 23 (CH) | 143.1 |
| 28 (CH3) | 15.2 |
| 29 (CH2) | 40.2 |
| 30 (CH) | 69.6 |
| 3a (C) | 176.2 |
| 3b (CH) | 34.4 |
| 3c (CH3) | 19.1 |
| 3ba (CH3) | 18.4 |
| 6a (C) | 169.4 |
| 6b (CH3) | 21.2 |
| 7a (CH3) | 52.9 |
| 8a (C) | 119.5 |
| 8b (CH3) | 20.5 |
| 12a (C) | 169.4 |
| 12b (CH3) | 20.2 |
| 15a (C) | 206.5 |
| 15b (CH2) | 37.9 |
| 15c (CH3) | 7.9 |
