Spektraris NMR
Lactucain C
Common Name: Lactucain C
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C46H44O13/c1-21-13-33(39-23(3)45(53)58-43(39)41-27(17-31(49)37(21)41)19-55-35(51)15-25-5-9-29(47)10-6-25)57-34-14-22(2)38-32(50)18-28(42(38)44-40(34)24(4)46(54)59-44)20-56-36(52)16-26-7-11-30(48)12-8-26/h5-12,17-18,24,33-34,39-44,47-48H,3,13-16,19-20H2,1-2,4H3/t24-,33-,34-,39+,40+,41-,42-,43-,44-/m0/s1
InChIKey: InChIKey=OTYHDULWLBXHKM-DCGOLSQASA-N
Formula: C46H44O13
Molecular Weight: 804.835508
Exact Mass: 804.278191
NMR Solvent: CD3COCD3
MHz:
Calibration:
NMR references: 13C - Hou, C.C., Lin, S.J., Cheng, J.T., Hsu, F.L. J Nat Prod (2003) 66, 625-9
Species:
Notes: Family : Terpenoids, Type : Sesquiterpenoids, Group : Guaianes; 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 (C) | 132.9 |
| 2 (C) | 195.3 |
| 3 (CH) | 133.8 |
| 4 (C) | 168 |
| 5 (CH) | 49 |
| 6 (CH) | 81.2 |
| 7 (CH) | 59.6 |
| 8 (CH) | 74.4 |
| 9 (CH2) | 45.6 |
| 10 (C) | 149.6 |
| 11 (CH) | 41.4 |
| 12 (C) | 178.6 |
| 13 (CH3) | 15.2 |
| 14 (CH3) | 21.3 |
| 15 (CH2) | 63.9 |
| 1' (C) | 132.5 |
| 2' (C) | 195.1 |
| 3' (CH) | 133.5 |
| 4' (C) | 167.7 |
| 5' (CH) | 48.9 |
| 6' (CH) | 81.7 |
| 7' (CH) | 55.7 |
| 8' (CH) | 73.3 |
| 9' (CH2) | 45.1 |
| 10' (C) | 149.2 |
| 11' (C) | 136.6 |
| 12' (C) | 169.6 |
| 13' (CH2) | 123.6 |
| 14' (CH3) | 21.2 |
| 15' (CH2) | 64 |
| 15a (C) | 172 |
| 15b (CH2) | 40.4 |
| 15c (C) | 125.4 |
| 15d (CH) | 131 |
| 15e (CH) | 116 |
| 15f (C) | 157.1 |
| 15g (CH) | 116 |
| 15h (CH) | 131 |
| 15'a (C) | 172 |
| 15'b (CH2) | 40.4 |
| 15'c (C) | 125.4 |
| 15'd (CH) | 131 |
| 15'e (CH) | 116 |
| 15'f (C) | 157.1 |
| 15'g (CH) | 116 |
| 15'h (CH) | 131 |
