Spektraris NMR
17-Benzoyloxy-3-O-(2,3-dimethylbutanoyl)-13-(2,3-dimethylbutanoyloxy)-20-deoxyingenol
Common Name: 17-Benzoyloxy-3-O-(2,3-dimethylbutanoyl)-13-(2,3-dimethylbutanoyloxy)-20-deoxyingenol
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C39H52O8/c1-20(2)25(8)34(43)46-33-23(6)17-37-24(7)18-38(47-35(44)26(9)21(3)4)30(28(32(37)42)16-22(5)31(41)39(33,37)45)36(38,10)19-29(40)27-14-12-11-13-15-27/h11-17,20-21,24-26,28,30-31,33,41,45H,18-19H2,1-10H3/t24-,25?,26?,28+,30-,31-,33+,36+,37+,38+,39+/m1/s1
InChIKey: InChIKey=BZXHIHZSALMCAP-MFWLQXAHSA-N
Formula: C39H52O8
Molecular Weight: 648.826859
Exact Mass: 648.366219
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Lu, Z.Q., Yang, M., Zhang, J.Q., Chen, G.T., Huang, H.L., Guan, S.H., Ma, C., Liu, X., Guo, D.A. Phytochemistry (2008) 69, 812-9
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) | 131.5 |
| 2 (C) | 136.3 |
| 3 (CH) | 82.7 |
| 4 (C) | 84.9 |
| 5 (CH) | 77 |
| 6 (C) | 138.2 |
| 7 (CH) | 122 |
| 8 (CH) | 42.6 |
| 9 (C) | 205.1 |
| 10 (C) | 71.9 |
| 11 (CH) | 38.1 |
| 12 (CH2) | 35.6 |
| 13 (C) | 68.3 |
| 14 (CH) | 28.7 |
| 15 (C) | 33.9 |
| 16 (CH3) | 18.7 |
| 17 (CH2) | 65.5 |
| 18 (CH3) | 18 |
| 19 (CH3) | 15.5 |
| 20 (CH3) | 21.7 |
| 3a (C) | 177.2 |
| 3b (CH) | 46.2 |
| 3c (CH) | 30.9 |
| 3d (CH3) | 20.6 |
| 3e (CH3) | 13.8 |
| 3f (CH3) | 19 |
| 13a (C) | 176.2 |
| 13b (CH) | 45.8 |
| 13c (CH) | 29.9 |
| 13d (CH3) | 21.2 |
| 13e (CH3) | 13.2 |
| 13f (CH3) | 18.5 |
| 17a (C) | 166.6 |
| 17b (C) | 130.1 |
| 17c (CH) | 129.6 |
| 17d (CH) | 128.3 |
| 17e (CH) | 132.8 |
| 17f (CH) | 128.3 |
| 17g (CH) | 129.6 |
