Spektraris NMR
17-Benzoyloxy-3-O-(2,3-dimethylbutanoyl)-13-octanoyloxyingenol
Common Name: 17-Benzoyloxy-3-O-(2,3-dimethylbutanoyl)-13-octanoyloxyingenol
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C41H56O9/c1-8-9-10-11-15-18-32(44)50-40-21-26(5)39-20-25(4)36(49-37(47)27(6)24(2)3)41(39,48)34(45)29(23-42)19-30(35(39)46)33(40)38(40,7)22-31(43)28-16-13-12-14-17-28/h12-14,16-17,19-20,24,26-27,30,33-34,36,42,45,48H,8-11,15,18,21-23H2,1-7H3/t26-,27?,30+,33-,34-,36+,38+,39+,40+,41+/m1/s1
InChIKey: InChIKey=CNHROMKZKHNFIC-DKONCOBWSA-N
Formula: C41H56O9
Molecular Weight: 692.879498
Exact Mass: 692.392433
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) | 131.1 |
| 2 (C) | 136.7 |
| 3 (CH) | 82 |
| 4 (C) | 84.8 |
| 5 (CH) | 76 |
| 6 (C) | 140.1 |
| 7 (CH) | 125.7 |
| 8 (CH) | 42.6 |
| 9 (C) | 205.1 |
| 10 (C) | 71.7 |
| 11 (CH) | 37.8 |
| 12 (CH2) | 35 |
| 13 (C) | 68.5 |
| 14 (CH) | 28.4 |
| 15 (C) | 34 |
| 16 (CH3) | 18.5 |
| 17 (CH2) | 65.5 |
| 18 (CH3) | 17.9 |
| 19 (CH3) | 15.5 |
| 20 (CH2) | 66.7 |
| 3a (C) | 177.3 |
| 3b (CH) | 46.3 |
| 3c (CH) | 30.9 |
| 3d (CH3) | 20.6 |
| 3e (CH3) | 13.9 |
| 3f (CH3) | 19 |
| 13a (C) | 173.5 |
| 13b (CH2) | 34.4 |
| 13c (CH2) | 24.7 |
| 13d (CH2) | 29.1 |
| 13e (CH2) | 28.8 |
| 13f (CH2) | 31.6 |
| 13g (CH2) | 22.5 |
| 13h (CH3) | 14 |
| 17a (C) | 166.6 |
| 17b (C) | 130 |
| 17c (CH) | 129.7 |
| 17d (CH) | 128.4 |
| 17e (CH) | 133 |
| 17f (CH) | 128.4 |
| 17g (CH) | 129.7 |
