Spektraris NMR
Ainsliatrimer B
Common Name: Ainsliatrimer B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C45H44O11/c1-17-6-7-22-18(2)40(50)55-36(22)28-25(17)16-26(46)44(28)14-12-43(53)11-9-24-20(4)41(51)56-37(24)32-30(43)33(44)38(48)45(32)15-13-42(52)10-8-23-19(3)39(49)54-35(23)27-21(5)34(47)31(45)29(27)42/h22-25,27-28,32,35-37,52-53H,1-16H2/t22-,23-,24-,25-,27-,28-,32-,35-,36-,37-,42-,43+,44+,45+/m0/s1
InChIKey: InChIKey=CVGQCKBGWYNKTB-KKPLNTNZSA-N
Formula: C45H44O11
Molecular Weight: 760.825963
Exact Mass: 760.288362
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Wang, Y., Shen, Y.H., Jin, H.Z., Fu, J.J., Hu, X.J., Qin, J.J., Liu, J.H., Chen, M., Yan, S.K., Zhang, W.D. Org Lett (2008) 10, 5517-20
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) | 172.3 |
| 2 (C) | 140 |
| 3 (C) | 207.3 |
| 4 (C) | 51.9 |
| 5 (CH) | 58.3 |
| 6 (CH) | 80.6 |
| 7 (CH) | 52.2 |
| 8 (CH2) | 21.1 |
| 9 (CH2) | 36.6 |
| 10 (C) | 68.3 |
| 11 (C) | 138.6 |
| 12 (C) | 169.3 |
| 13 (CH2) | 119.5 |
| 14 (CH2) | 36.6 |
| 15 (CH2) | 31.2 |
| 1' (CH) | 39.9 |
| 2' (CH2) | 44.5 |
| 3' (C) | 218.8 |
| 4' (C) | 50.5 |
| 5' (CH) | 50.4 |
| 6' (C) | 84 |
| 7' (CH) | 43.7 |
| 8' (CH2) | 31.9 |
| 9' (CH2) | 39.6 |
| 10' (C) | 149.9 |
| 11' (C) | 138.5 |
| 12' (C) | 169.4 |
| 13' (CH2) | 121.7 |
| 14' (CH2) | 114.5 |
| 15' (CH2) | 25.8 |
| 1'' (C) | 172.4 |
| 2'' (C) | 139.1 |
| 3'' (C) | 194.2 |
| 4'' (C) | 141.6 |
| 5'' (CH) | 46.9 |
| 6'' (CH) | 84 |
| 7'' (CH) | 43.5 |
| 8'' (CH2) | 22.9 |
| 9'' (CH2) | 34.2 |
| 10'' (C) | 72.6 |
| 11'' (C) | 140.2 |
| 12'' (C) | 169.8 |
| 13'' (CH2) | 119.6 |
| 14'' (CH2) | 38.2 |
| 15'' (CH2) | 123 |
