Spektraris NMR
picrorosides B
Common Name: picrorosides B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C32H36O15/c1-41-19-11-16(8-9-18(19)33)29(39)46-28-24(35)17-12-22-43-14-32(28,40)23(17)30(45-22)47-31-27(38)26(37)25(36)20(44-31)13-42-21(34)10-7-15-5-3-2-4-6-15/h2-11,17,20,22-28,30-31,33,35-38,40H,12-14H2,1H3/b10-7+/t17-,20-,22-,23-,24+,25-,26+,27-,28-,30+,31+,32-/m1/s1
InChIKey: InChIKey=IKXQFQNHWKQJOI-MNMDYHDTSA-N
Formula: C32H36O15
Molecular Weight: 660.62049
Exact Mass: 660.20542
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) | 93.5 |
| 3 (CH) | 96 |
| 4 (CH2) | 34.8 |
| 5 (CH) | 35 |
| 6 (CH) | 83.1 |
| 7 (CH) | 87.4 |
| 8 (C) | 80.1 |
| 9 (CH) | 47.5 |
| 10 (CH2) | 62 |
| 1' (CH) | 99 |
| 2' (CH) | 74.7 |
| 3' (CH) | 78 |
| 4' (CH) | 71.6 |
| 5' (CH) | 75.5 |
| 6' (CH2) | 64.7 |
| 7a (C) | 168.1 |
| 7b (C) | 122.1 |
| 7c (CH) | 113.7 |
| 7d (C) | 148.9 |
| 7e (C) | 153.4 |
| 7f (CH) | 116 |
| 7g (CH) | 125.3 |
| 7da (CH3) | 56.4 |
| 6'a (C) | 168.5 |
| 6'b (CH) | 118.6 |
| 6'c (CH) | 146.6 |
| 6'd (C) | 135.7 |
| 6'e (CH) | 129.3 |
| 6'f (CH) | 130 |
| 6'g (CH) | 131.5 |
| 6'h (CH) | 130 |
| 6'i (CH) | 129.3 |
