Spektraris NMR
mixed metabolite
Common Name: mixed metabolite
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C36H42O6/c1-34(2)18-8-19-35(3)30(34)17-20-36(23-42-36)31(35)16-13-25(22-37)11-14-26-28(39)21-29(41-4)32(33(26)40)27(38)15-12-24-9-6-5-7-10-24/h5-7,9-15,21-22,30-31,39-40H,8,16-20,23H2,1-4H3/b14-11+,15-12+,25-13+/t30-,31+,35-,36+/m0/s1
InChIKey: InChIKey=XVSYISZBIBMIMY-GJMUQZCOSA-N
Formula: C36H42O6
Molecular Weight: 570.716434
Exact Mass: 570.298139
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Ngo, K.S., Brown, G.D. Phytochemistry (1998) 47, 1117-23
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Labdanes; 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 (CH2) | 39.4 |
| 2 (CH2) | 18.5 |
| 3 (CH2) | 41.9 |
| 4 (C) | 33.5 |
| 5 (CH) | 55.1 |
| 6 (CH2) | 20.1 |
| 7 (CH2) | 35.9 |
| 8 (C) | 58.1 |
| 9 (CH) | 53.3 |
| 10 (C) | 39.9 |
| 11 (CH2) | 22.6 |
| 12 (CH) | 157.6 |
| 13 (C) | 138.5 |
| 14 (CH) | 121.1 |
| 15 (CH) | 126.4 |
| 16 (CH) | 194.6 |
| 17 (CH2) | 49.1 |
| 18 (CH3) | 33.5 |
| 19 (CH3) | 21.7 |
| 20 (CH3) | 14.7 |
| 1' (C) | 135.5 |
| 2' (CH) | 128.4 |
| 3' (CH) | 128.9 |
| 4' (CH) | 130.1 |
| 5' (CH) | 128.9 |
| 6' (CH) | 128.4 |
| 7' (CH) | 142.4 |
| 8' (CH) | 127.6 |
| 9' (C) | 192.8 |
| 1'' (C) | 105.9 |
| 2'' (C) | 166.4 |
| 3'' (C) | 105.8 |
| 4'' (C) | 161 |
| 5'' (CH) | 91.1 |
| 6'' (C) | 162.1 |
| 6''a (CH3) | 55.9 |
