Spektraris NMR
tabularisins B
Common Name: tabularisins B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C39H46O19/c1-15(2)26(44)55-30-37(48)29(53-18(5)42)31(6)13-36(37,47)32(7,21(31)20(27(45)49-9)51-16(3)40)38-24-22(43)34-14-35(34,39(30,38)58-33(8,56-24)57-38)25(52-17(4)41)28(46)54-23(34)19-10-11-50-12-19/h10-12,15,20-25,29-30,43,47-48H,13-14H2,1-9H3/t20-,21+,22+,23+,24-,25+,29+,30-,31+,32-,33?,34+,35-,36-,37+,38+,39+/m1/s1
InChIKey: InChIKey=QTCZMZUMCQYMIT-GTDPUQQRSA-N
Formula: C39H46O19
Molecular Weight: 818.772668
Exact Mass: 818.263329
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) | 83 |
| 2 (C) | 76.3 |
| 3 (CH) | 85.7 |
| 4 (C) | 44.6 |
| 5 (CH) | 42.7 |
| 6 (CH) | 70.9 |
| 7 (C) | 171.2 |
| 8 (C) | 77.7 |
| 9 (C) | 90.9 |
| 10 (C) | 45.1 |
| 11 (CH) | 76.2 |
| 12 (CH) | 64.8 |
| 13 (C) | 34.5 |
| 14 (C) | 31.5 |
| 15 (CH) | 69.6 |
| 16 (C) | 166.9 |
| 17 (CH) | 71.3 |
| 18 (CH2) | 18.1 |
| 19 (CH3) | 15 |
| 20 (C) | 121.9 |
| 21 (CH) | 142.5 |
| 22 (CH) | 108.7 |
| 23 (CH) | 144.8 |
| 28 (CH3) | 15.2 |
| 29 (CH2) | 39.7 |
| 30 (CH) | 69.8 |
| 3a (C) | 168.9 |
| 3b (CH3) | 21 |
| 6a (C) | 169.4 |
| 6b (CH3) | 21 |
| 7a (CH3) | 53.7 |
| 8a (C) | 119.2 |
| 8b (CH3) | 16.1 |
| 15a (C) | 172.2 |
| 15b (CH3) | 21.4 |
| 30a (C) | 173.4 |
| 30b (CH) | 33.8 |
| 30c (CH3) | 19.4 |
| 30ba (CH3) | 18.7 |
