Spektraris NMR
Quinone ether-6
Common Name: Quinone ether-6
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C60H78O9/c1-34-45-37(55(7)24-28-59(11)44-33-53(5,49(66)68-14)20-18-51(44,3)22-26-57(59,9)42(55)31-38(45)61)30-40(46(34)63)69-60(12)35-15-16-41-54(6,36(35)29-39(62)47(60)64)23-27-58(10)43-32-52(4,48(65)67-13)19-17-50(43,2)21-25-56(41,58)8/h15-16,29-31,43-44,63H,17-28,32-33H2,1-14H3/t43?,44-,50-,51-,52-,53-,54+,55+,56-,57-,58+,59+,60+/m1/s1
InChIKey: InChIKey=ZHNCDMRALXUZSF-HNGXJCMQSA-N
Formula: C60H78O9
Molecular Weight: 943.258177
Exact Mass: 942.564584
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Gonzalez A.G., Mendoza J.J., Luis J.G., Ravelo A.G., Bazzocchi L.L. Tetrahedron (1989) 30, 863
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Glutinanes; 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 (CH) | 115.3 |
| 2 (C) | 174 |
| 3 (C) | 144.7 |
| 4 (C) | 124 |
| 5 (C) | 130.1 |
| 6 (C) | 189 |
| 7 (CH) | 126.2 |
| 8 (C) | 150.5 |
| 9 (C) | 41.9 |
| 10 (C) | 151 |
| 11 (CH2) | 34.2 |
| 12 (CH2) | 29.8 |
| 13 (C) | 39.9 |
| 14 (C) | 44.2 |
| 15 (CH2) | 28.6 |
| 16 (CH2) | 36.5 |
| 17 (C) | 30.6 |
| 18 (CH) | 44.7 |
| 19 (CH2) | 31 |
| 20 (C) | 40.5 |
| 21 (CH2) | 29.9 |
| 22 (CH2) | 34.9 |
| 23 (CH3) | 12.8 |
| 25 (CH3) | 37.7 |
| 26 (CH3) | 22.2 |
| 27 (CH3) | 18.6 |
| 28 (CH3) | 31.6 |
| 29 (C) | 179 |
| 30 (CH3) | 32.8 |
| 1' (CH) | 110.3 |
| 2' (C) | 188 |
| 3' (C) | 171.5 |
| 4' (C) | 92.1 |
| 5' (C) | 127.7 |
| 6' (CH) | 126.7 |
| 7' (CH) | 116.2 |
| 8' (C) | 161.4 |
| 9' (C) | 38.2 |
| 10' (C) | 137.7 |
| 11' (CH2) | 33 |
| 12' (CH2) | 29.7 |
| 13' (C) | 39 |
| 14' (C) | 44.7 |
| 15' (CH2) | 28.7 |
| 16' (CH2) | 36.4 |
| 17' (C) | 30.6 |
| 18' (CH) | 44.5 |
| 19' (CH2) | 30.9 |
| 20' (C) | 40.5 |
| 21' (CH2) | 29.9 |
| 22' (CH2) | 34.9 |
| 23' (CH3) | 22.5 |
| 25' (CH3) | 37.6 |
| 26' (CH3) | 20.9 |
| 27' (CH3) | 18.3 |
| 28' (CH3) | 31.6 |
| 29' (C) | 179 |
| 30' (CH3) | 32.7 |
| 29a (CH3) | 51.5 |
| 29'a (CH3) | 51.5 |
