Spektraris NMR
3-O-Benzoyl-17-benzoyloxy-13-octanoyloxy-20-deoxyingenol
Common Name: 3-O-Benzoyl-17-benzoyloxy-13-octanoyloxy-20-deoxyingenol
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C42H50O8/c1-6-7-8-9-16-21-33(44)50-41-24-28(4)40-23-27(3)37(49-38(47)30-19-14-11-15-20-30)42(40,48)35(45)26(2)22-31(36(40)46)34(41)39(41,5)25-32(43)29-17-12-10-13-18-29/h10-15,17-20,22-23,28,31,34-35,37,45,48H,6-9,16,21,24-25H2,1-5H3/t28-,31+,34-,35-,37+,39+,40+,41+,42+/m1/s1
InChIKey: InChIKey=FYYPBORQDSHGLS-MFXCTYHQSA-N
Formula: C42H50O8
Molecular Weight: 682.843185
Exact Mass: 682.350569
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) | 132 |
| 2 (C) | 136.3 |
| 3 (CH) | 83.6 |
| 4 (C) | 85.1 |
| 5 (CH) | 77.2 |
| 6 (C) | 138.2 |
| 7 (CH) | 122.3 |
| 8 (CH) | 42.8 |
| 9 (C) | 205.1 |
| 10 (C) | 72.1 |
| 11 (CH) | 38.5 |
| 12 (CH2) | 35.4 |
| 13 (C) | 68.6 |
| 14 (CH) | 28.8 |
| 15 (C) | 34.1 |
| 16 (CH3) | 18.7 |
| 17 (CH2) | 65.6 |
| 18 (CH3) | 18.1 |
| 19 (CH3) | 15.6 |
| 20 (CH3) | 21.8 |
| 3a (C) | 167.2 |
| 3b (C) | 129.5 |
| 3c (CH) | 129.8 |
| 3d (CH) | 128.6 |
| 3e (CH) | 133.6 |
| 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) | 31.6 |
| 13g (CH2) | 22.6 |
| 13h (CH3) | 14 |
| 17a (C) | 166.7 |
| 17b (C) | 130.2 |
| 17c (CH) | 129.7 |
| 17d (CH) | 128.4 |
| 17e (CH) | 132.9 |
| 17f (CH) | 128.4 |
| 17g (CH) | 129.7 |
