Spektraris NMR
tabularisins A
Common Name: tabularisins A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C41H48O20/c1-16(2)28(46)58-32-39(50)31(56-20(6)45)33(7)14-38(39,49)34(8,23(33)22(29(47)51-10)53-17(3)42)40-26-25(54-18(4)43)36-15-37(36,41(32,40)61-35(9,59-26)60-40)27(55-19(5)44)30(48)57-24(36)21-11-12-52-13-21/h11-13,16,22-27,31-32,49-50H,14-15H2,1-10H3/t22-,23+,24+,25+,26-,27+,31+,32-,33+,34-,35?,36-,37-,38-,39+,40+,41+/m1/s1
InChIKey: InChIKey=GKWHCQAFBYRUIH-VMPRYEIRSA-N
Formula: C41H48O20
Molecular Weight: 860.809427
Exact Mass: 860.273894
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Fan, C.Q., Wang, X.N., Yin, S., Zhang, C.R., Wang, F.D., Yue, J.M. Tetrahedron (2007) 63, 6741-7
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) | 82.9 |
| 2 (C) | 76.4 |
| 3 (CH) | 85.8 |
| 4 (C) | 44.6 |
| 5 (CH) | 42.9 |
| 6 (CH) | 70.6 |
| 7 (C) | 171.4 |
| 8 (C) | 78 |
| 9 (C) | 90.6 |
| 10 (C) | 44.9 |
| 11 (CH) | 74.7 |
| 12 (CH) | 66.2 |
| 13 (C) | 30.8 |
| 14 (C) | 30.5 |
| 15 (CH) | 69.6 |
| 16 (C) | 166.7 |
| 17 (CH) | 71.3 |
| 18 (CH2) | 18.4 |
| 19 (CH3) | 15 |
| 20 (C) | 121.9 |
| 21 (CH) | 141.9 |
| 22 (CH) | 109.6 |
| 23 (CH) | 143.3 |
| 28 (CH3) | 15.1 |
| 29 (CH2) | 39.8 |
| 30 (CH) | 69.9 |
| 3a (C) | 169 |
| 3b (CH3) | 20.9 |
| 6a (C) | 169 |
| 6b (CH3) | 20.9 |
| 7a (CH3) | 53.6 |
| 8a (C) | 119.4 |
| 8b (CH3) | 16.1 |
| 12a (C) | 170.5 |
| 12b (CH3) | 19.5 |
| 15a (C) | 172.2 |
| 15b (CH3) | 21.4 |
| 30a (C) | 173.4 |
| 30b (CH) | 33.8 |
| 30c (CH3) | 19.3 |
| 30ba (CH3) | 18.7 |
