Spektraris NMR
Gentiotrifloroside
Common Name: Gentiotrifloroside
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H36O17/c1-2-11-12-6-7-40-25(38)14(12)10-41-27(11)46-29-24(22(36)20(34)17(9-31)44-29)45-26(39)13-4-3-5-15(18(13)32)42-28-23(37)21(35)19(33)16(8-30)43-28/h2-5,10-12,16-17,19-24,27-37H,1,6-9H2/t11-,12+,16-,17-,19-,20-,21+,22+,23-,24-,27+,28-,29+/m1/s1
InChIKey: InChIKey=XYZDSXRSOLCDDD-HKUJKWCKSA-N
Formula: C29H36O17
Molecular Weight: 656.587092
Exact Mass: 656.19525
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Jiang, R.W., Wong, K.L., Chan, Y.M., Xu, H.X., But, P.P., Shaw, P.C. Phytochemistry (2005) 66, 2674-80
Species:
Notes: Family : Terpenoids, Type : Monoterpenoids, Group : Iridoids; 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) | 97.71 |
| 3 (CH) | 153.38 |
| 4 (C) | 105.68 |
| 5 (CH) | 28.76 |
| 6 (CH2) | 25.71 |
| 7 (CH2) | 69.68 |
| 8 (CH) | 132.72 |
| 9 (CH) | 43.3 |
| 10 (CH2) | 121.04 |
| 11 (C) | 167.11 |
| 1' (CH) | 97.1 |
| 2' (CH) | 75.68 |
| 3' (CH) | 75.06 |
| 4' (CH) | 71.43 |
| 5' (CH) | 78.33 |
| 6' (CH2) | 62.59 |
| 1'' (C) | 170.68 |
| 2'' (C) | 114.35 |
| 3'' (C) | 153.12 |
| 4'' (C) | 147.35 |
| 5'' (CH) | 124.94 |
| 6'' (CH) | 120.46 |
| 7'' (CH) | 124.68 |
| 1''' (CH) | 103.44 |
| 2''' (CH) | 75.06 |
| 3''' (CH) | 77.84 |
| 4''' (CH) | 71.78 |
| 5''' (CH) | 78.74 |
| 6''' (CH2) | 62.59 |
