Spektraris NMR
Thorelinin
Common Name: Thorelinin
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H40O13/c1-15(6-7-29(36)27(2)11-16(30)12-28(29,3)40-14-27)8-21(32)39-13-20-22(33)23(34)24(35)26(42-20)41-17-9-18(31)25(38-5)19(10-17)37-4/h6-10,16,20,22-24,26,30-31,33-36H,11-14H2,1-5H3/b7-6+,15-8+/t16-,20+,22+,23-,24+,26+,27+,28-,29-/m0/s1
InChIKey: InChIKey=VIWWCFGTUPTWQL-BPXIAKRRSA-N
Formula: C29H40O13
Molecular Weight: 596.621235
Exact Mass: 596.246891
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Ge, F., Tang, C.P., Ye, Y. Helv Chim Acta (2008) 91, 1023-30
Species:
Notes: Family : Terpenoids, Type : Sesquiterpenoids, Group : Cyclofarnesanes; 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) | 46.5 |
| 2 (CH) | 66.5 |
| 3 (CH2) | 45 |
| 4 (C) | 49.9 |
| 5 (C) | 83.8 |
| 6 (C) | 88.3 |
| 7 (CH) | 136.3 |
| 8 (CH) | 132.2 |
| 9 (C) | 152.9 |
| 10 (CH) | 118.8 |
| 11 (C) | 167.9 |
| 12 (CH2) | 77.8 |
| 13 (CH3) | 16.9 |
| 14 (CH3) | 20.1 |
| 15 (CH3) | 21.7 |
| 1' (CH) | 103.4 |
| 2' (CH) | 75.3 |
| 3' (CH) | 78.4 |
| 4' (CH) | 72.3 |
| 5' (CH) | 76 |
| 6' (CH2) | 64.8 |
| 1'' (C) | 156.2 |
| 2'' (CH) | 99.4 |
| 3'' (C) | 152.4 |
| 4'' (C) | 133.8 |
| 5'' (C) | 155.3 |
| 6'' (CH) | 95.5 |
| 4''a (CH3) | 61.7 |
| 5''a (CH3) | 56.9 |
