Spektraris NMR
Jatropha factor C4
Common Name: Jatropha factor C4
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C44H54O8/c1-6-8-9-10-11-12-13-14-15-17-30-35-29(7-2)36(35)31-18-16-19-34(46)52-43-22-27(4)44(50)32(38(43)41(43,5)25-51-40(48)37(30)31)21-28(24-45)23-42(49)33(44)20-26(3)39(42)47/h7,9-18,20-21,27,29-33,35-38,45,49-50H,2,6,8,19,22-25H2,1,3-5H3/b10-9+,12-11+,14-13+,17-15+,18-16+/t27-,29-,30+,31+,32+,33-,35+,36-,37+,38-,41-,42-,43+,44-/m1/s1
InChIKey: InChIKey=FQJKVEBCPDFYAV-VSXLWGLASA-N
Formula: C44H54O8
Molecular Weight: 710.89642
Exact Mass: 710.381869
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Haas, W., Sterk, H., Mittelbach, M. J Nat Prod (2002) 65, 1434-40
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Ingenanes; 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) | 161 |
| 2 (C) | 133.3 |
| 3 (C) | 208.9 |
| 4 (C) | 74.2 |
| 5 (CH2) | 38.8 |
| 6 (C) | 140.8 |
| 7 (CH) | 129.3 |
| 8 (CH) | 38.8 |
| 9 (C) | 76.2 |
| 10 (CH) | 55.9 |
| 11 (CH) | 36.5 |
| 12 (CH2) | 31.9 |
| 13 (C) | 63.4 |
| 14 (CH) | 33.2 |
| 15 (C) | 25.5 |
| 16 (CH2) | 73.9 |
| 17 (CH3) | 12.1 |
| 18 (CH3) | 18.5 |
| 19 (CH3) | 10.2 |
| 20 (CH2) | 68.2 |
| 1' (C) | 173.5 |
| 2' (CH2) | 39 |
| 3' (CH) | 122 |
| 4' (CH) | 136.6 |
| 5' (CH) | 49.9 |
| 6' (CH) | 28.6 |
| 7' (CH) | 31.7 |
| 8' (CH) | 22.1 |
| 9' (CH) | 139.8 |
| 10' (CH2) | 112.4 |
| 11' (C) | 173.9 |
| 12' (CH) | 52 |
| 13' (CH) | 45.4 |
| 14' (CH) | 134.8 |
| 15' (CH) | 130.3 |
| 16' (CH) | 129 |
| 17' (CH) | 129 |
| 18' (CH) | 129 |
| 19' (CH) | 129 |
| 20' (CH) | 131.1 |
| 21' (CH) | 135.9 |
| 22' (CH2) | 35.3 |
| 23' (CH2) | 22.8 |
| 24' (CH3) | 13.9 |
