Spektraris NMR
Ainsliatrimer A
Common Name: Ainsliatrimer A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C45H44O10/c1-17-6-8-24-19(3)41(50)54-37(24)30-26(17)16-27(46)44(30)15-14-43(52)12-11-25-20(4)42(51)55-38(25)33-32(43)34(44)39(48)45(33)13-10-22-7-9-23-18(2)40(49)53-36(23)28-21(5)35(47)31(45)29(22)28/h22-26,28,30,33,36-38,52H,1-16H2/t22-,23+,24+,25+,26+,28+,30+,33+,36+,37+,38+,43-,44-,45-/m1/s1
InChIKey: InChIKey=VKLDBMYPFIJALX-YVNDHKTHSA-N
Formula: C45H44O10
Molecular Weight: 744.826558
Exact Mass: 744.293448
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) | 171.9 |
| 2 (C) | 140.3 |
| 3 (C) | 207.6 |
| 4 (C) | 52.3 |
| 5 (CH) | 58.1 |
| 6 (CH) | 80.7 |
| 7 (CH) | 52.2 |
| 8 (CH2) | 21.2 |
| 9 (CH2) | 36.6 |
| 10 (C) | 68.3 |
| 11 (C) | 138.8 |
| 12 (C) | 169.4 |
| 13 (CH2) | 119.3 |
| 14 (CH2) | 36.7 |
| 15 (CH2) | 28.6 |
| 1' (C) | 39.9 |
| 2' (CH2) | 44.6 |
| 3' (C) | 218.8 |
| 4' (C) | 50.5 |
| 5' (C) | 50.3 |
| 6' (CH) | 84.1 |
| 7' (CH) | 43.7 |
| 8' (CH2) | 31.9 |
| 9' (CH2) | 39.6 |
| 10' (C) | 150 |
| 11' (C) | 138.6 |
| 12' (C) | 169.4 |
| 13' (CH2) | 121.6 |
| 14' (CH2) | 114.4 |
| 15' (CH2) | 25.8 |
| 1'' (C) | 173.8 |
| 2'' (C) | 138.2 |
| 3'' (C) | 193.9 |
| 4'' (C) | 141.4 |
| 5'' (CH) | 51.2 |
| 6'' (CH) | 83.2 |
| 7'' (CH) | 44 |
| 8'' (CH2) | 24.9 |
| 9'' (CH2) | 28.9 |
| 10'' (CH) | 34.6 |
| 11'' (C) | 139.3 |
| 12'' (C) | 169.4 |
| 13'' (CH2) | 120.5 |
| 14'' (CH2) | 27.1 |
| 15'' (CH2) | 122 |
