Spektraris NMR
3-O-Benzoyl-17-benzoyloxy-13-octanoyloxyingenol
Common Name: 3-O-Benzoyl-17-benzoyloxy-13-octanoyloxyingenol
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C42H50O9/c1-5-6-7-8-15-20-33(45)51-41-23-27(3)40-22-26(2)37(50-38(48)29-18-13-10-14-19-29)42(40,49)35(46)30(25-43)21-31(36(40)47)34(41)39(41,4)24-32(44)28-16-11-9-12-17-28/h9-14,16-19,21-22,27,31,34-35,37,43,46,49H,5-8,15,20,23-25H2,1-4H3/t27-,31+,34-,35-,37+,39+,40+,41+,42+/m1/s1
InChIKey: InChIKey=LYLRDSKHRJITQJ-YJILBLGASA-N
Formula: C42H50O9
Molecular Weight: 698.84259
Exact Mass: 698.345483
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) | 136.8 |
| 3 (CH) | 83 |
| 4 (C) | 84.9 |
| 5 (CH) | 77.2 |
| 6 (C) | 139.8 |
| 7 (CH) | 126.4 |
| 8 (CH) | 42.9 |
| 9 (C) | 204.9 |
| 10 (C) | 72 |
| 11 (CH) | 38.1 |
| 12 (CH2) | 35.4 |
| 13 (C) | 68.6 |
| 14 (CH) | 28.6 |
| 15 (C) | 34.1 |
| 16 (CH3) | 18.7 |
| 17 (CH2) | 65.5 |
| 18 (CH3) | 18.1 |
| 19 (CH3) | 15.6 |
| 20 (CH2) | 67.1 |
| 3a (C) | 167.2 |
| 3b (C) | 130.2 |
| 3c (CH) | 129.8 |
| 3d (CH) | 128.6 |
| 3e (CH) | 133.4 |
| 3f (CH) | 128.6 |
| 3g (CH) | 129.8 |
| 13a (C) | 173.6 |
| 13b (CH2) | 34.5 |
| 13c (CH2) | 24.8 |
| 13d (CH2) | 29.2 |
| 13e (CH2) | 28.9 |
| 13f (CH2) | 31.7 |
| 13g (CH2) | 22.6 |
| 13h (CH3) | 14 |
| 17a (C) | 166.5 |
| 17b (C) | 129.7 |
| 17c (CH) | 129.7 |
| 17d (CH) | 128.5 |
| 17e (CH) | 133.1 |
| 17f (CH) | 128.5 |
| 17g (CH) | 129.7 |
