Spektraris NMR
3-O-Benzoyl-13-octanoyloxyingenol
Common Name: 3-O-Benzoyl-13-octanoyloxyingenol
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C35H46O8/c1-6-7-8-9-13-16-26(37)43-34-19-22(3)33-18-21(2)30(42-31(40)23-14-11-10-12-15-23)35(33,41)28(38)24(20-36)17-25(29(33)39)27(34)32(34,4)5/h10-12,14-15,17-18,22,25,27-28,30,36,38,41H,6-9,13,16,19-20H2,1-5H3/t22-,25+,27-,28-,30+,33+,34+,35+/m1/s1
InChIKey: InChIKey=SJTLTQOXTPVUHS-XUMIGGNASA-N
Formula: C35H46O8
Molecular Weight: 594.73627
Exact Mass: 594.319268
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) | 131.8 |
| 2 (C) | 136.3 |
| 3 (CH) | 83.3 |
| 4 (C) | 84.6 |
| 5 (CH) | 76.9 |
| 6 (C) | 139.4 |
| 7 (CH) | 127.6 |
| 8 (CH) | 42.7 |
| 9 (C) | 205.8 |
| 10 (C) | 72 |
| 11 (CH) | 37.6 |
| 12 (CH2) | 35.2 |
| 13 (C) | 69 |
| 14 (CH) | 28.3 |
| 15 (C) | 30.3 |
| 16 (CH3) | 22.5 |
| 17 (CH3) | 16.7 |
| 18 (CH3) | 18.4 |
| 19 (CH3) | 15.6 |
| 20 (CH2) | 67.4 |
| 3a (C) | 167.4 |
| 3b (C) | 129.6 |
| 3c (CH) | 129.8 |
| 3d (CH) | 128.6 |
| 3e (CH) | 133.5 |
| 3f (CH) | 128.6 |
| 3g (CH) | 129.8 |
| 13a (C) | 174 |
| 13b (CH2) | 34.4 |
| 13c (CH2) | 24.8 |
| 13d (CH2) | 29.2 |
| 13e (CH2) | 28.9 |
| 13f (CH2) | 31.6 |
| 13g (CH2) | 22.5 |
| 13h (CH3) | 14 |
