Spektraris NMR
picrorosides C
Common Name: picrorosides C
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C33H36O13/c34-22(13-11-18-7-3-1-4-8-18)41-16-21-27(37)28(38)29(39)32(43-21)46-31-25-20-15-24(45-31)42-17-33(25,40)30(26(20)36)44-23(35)14-12-19-9-5-2-6-10-19/h1-14,20-21,24-32,36-40H,15-17H2/b13-11+,14-12+/t20-,21-,24-,25-,26+,27-,28+,29-,30-,31+,32+,33-/m1/s1
InChIKey: InChIKey=FXGWLZASDVOBQB-LTYSANRUSA-N
Formula: C33H36O13
Molecular Weight: 640.632416
Exact Mass: 640.215591
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Kim, I.H., Uchiyama, N., Kawahara, N., Goda, Y. Phytochemistry (2006) 67, 2691
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) | 93.3 |
| 3 (CH) | 95.9 |
| 4 (CH2) | 34.8 |
| 5 (CH) | 34.8 |
| 6 (CH) | 82.8 |
| 7 (CH) | 87 |
| 8 (C) | 79.7 |
| 9 (CH) | 47.3 |
| 10 (CH2) | 61.8 |
| 1' (CH) | 98.9 |
| 2' (CH) | 74.6 |
| 3' (CH) | 77.9 |
| 4' (CH) | 71.4 |
| 5' (CH) | 75.5 |
| 6' (CH2) | 64.6 |
| 7a (C) | 168.5 |
| 7b (CH) | 118.5 |
| 7c (CH) | 146.5 |
| 7d (C) | 135.6 |
| 7e (CH) | 129.2 |
| 7f (CH) | 129.9 |
| 7g (CH) | 131.4 |
| 7h (CH) | 129.9 |
| 7i (CH) | 129.2 |
| 6'a (C) | 168.5 |
| 6'b (CH) | 146.7 |
| 6'c (CH) | 118.5 |
| 6'd (C) | 135.6 |
| 6'e (CH) | 129.2 |
| 6'f (CH) | 129.9 |
| 6'g (CH) | 131.4 |
| 6'h (CH) | 129.9 |
| 6'i (CH) | 129.2 |
