Spektraris NMR
Conicaol A
Common Name: Conicaol A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C42H46O12/c1-46-32-10-7-24(17-35(32)48-3)13-28-22-52-41(44)30(28)15-26-9-12-34(37(19-26)50-5)54-39-21-27(20-38(51-6)40(39)43)16-31-29(23-53-42(31)45)14-25-8-11-33(47-2)36(18-25)49-4/h7-12,17-21,28-31,43H,13-16,22-23H2,1-6H3/t28-,29-,30+,31+/m1/s1
InChIKey: InChIKey=XOLNWRRGOUKZMJ-VKONIRKNSA-N
Formula: C42H46O12
Molecular Weight: 742.809041
Exact Mass: 742.298927
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Fan, C.Q., Zhu, X.Z., Zhan, Z.J., Ji, X.Q., Li, H., Yue, J.M. Planta Med (2006) 72, 590-5
Species:
Notes: Family : Lignans, Type : Lignans, Group : Dibenzylbutyrolactones; 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) | 134.07 |
| 2 (CH) | 113.45 |
| 3 (C) | 150.42 |
| 4 (C) | 144.82 |
| 5 (CH) | 118.88 |
| 6 (CH) | 121.67 |
| 7 (CH2) | 34.72 |
| 8 (CH) | 46.51 |
| 9 (C) | 178.61 |
| 1' (C) | 130.31 |
| 2' (CH) | 111.92 |
| 3' (C) | 149.04 |
| 4' (C) | 147.89 |
| 5' (CH) | 111.35 |
| 6' (CH) | 120.58 |
| 7' (CH2) | 38.18 |
| 8' (CH) | 41.09 |
| 9' (CH2) | 71.29 |
| 1'' (C) | 128.85 |
| 2'' (CH) | 107.9 |
| 3'' (C) | 148.14 |
| 4'' (C) | 135.91 |
| 5'' (C) | 143.98 |
| 6'' (CH) | 112.86 |
| 7'' (CH2) | 34.66 |
| 8'' (CH) | 46.47 |
| 9'' (C) | 178.51 |
| 1''' (C) | 130.31 |
| 2''' (CH) | 111.87 |
| 3''' (C) | 149.01 |
| 4''' (C) | 147.87 |
| 5''' (CH) | 111.32 |
| 6''' (CH) | 120.54 |
| 7''' (CH2) | 38.1 |
| 8''' (CH) | 41 |
| 9''' (CH2) | 71.17 |
| 3a (CH3) | 55.9 |
| 3'a (CH3) | 55.9 |
| 4'a (CH3) | 55.9 |
| 3''a (CH3) | 56.29 |
| 3'''a (CH3) | 55.9 |
| 4'''a (CH3) | 55.9 |
