Spektraris NMR
Grayanotoxin I
Common Name: Grayanotoxin I
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C22H36O7/c1-11(23)29-17-12-6-7-13-20(5,27)14-8-15(24)18(2,3)22(14,28)16(25)9-21(13,17)10-19(12,4)26/h12-17,24-28H,6-10H2,1-5H3/t12-,13+,14+,15+,16-,17-,19-,20-,21+,22+/m1/s1
InChIKey: InChIKey=NXCYBYJXCJWMRY-VGBBEZPXSA-N
Formula: C22H36O7
Molecular Weight: 412.517891
Exact Mass: 412.246104
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Ding, L., Qin, G.W., Lin, G., Cheng, K.F. Phytochemistry (1998) 49, 2045-8
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Grayananes; 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) | 51.3 |
| 2 (CH2) | 35.8 |
| 3 (CH) | 82.5 |
| 4 (C) | 51.7 |
| 5 (C) | 84.4 |
| 6 (CH) | 73.6 |
| 7 (CH2) | 44.1 |
| 8 (C) | 51 |
| 9 (CH) | 55.6 |
| 10 (C) | 77.9 |
| 11 (CH2) | 22.4 |
| 12 (CH2) | 27.3 |
| 13 (CH) | 55 |
| 14 (CH) | 82.8 |
| 15 (CH2) | 61.1 |
| 16 (C) | 78.5 |
| 17 (CH3) | 23.9 |
| 18 (CH3) | 23.4 |
| 19 (CH3) | 19.8 |
| 20 (CH3) | 28.3 |
| 14a (C) | 170.2 |
| 14b (CH3) | 21.2 |
