Spektraris NMR
13,17-Dibenzoyloxy-3-O-(2,3-dimethylbutanoyl)-20-deoxyingenol
Common Name: 13,17-Dibenzoyloxy-3-O-(2,3-dimethylbutanoyl)-20-deoxyingenol
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C40H46O8/c1-22(2)26(6)35(44)47-34-24(4)19-38-25(5)20-39(48-36(45)28-16-12-9-13-17-28)31(29(33(38)43)18-23(3)32(42)40(34,38)46)37(39,7)21-30(41)27-14-10-8-11-15-27/h8-19,22,25-26,29,31-32,34,42,46H,20-21H2,1-7H3/t25-,26?,29+,31-,32-,34+,37+,38+,39+,40+/m1/s1
InChIKey: InChIKey=QHZGRBFPMDYHSO-GXFMLESDSA-N
Formula: C40H46O8
Molecular Weight: 654.78995
Exact Mass: 654.319268
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) | 136.4 |
| 3 (CH) | 82.9 |
| 4 (C) | 85 |
| 5 (CH) | 77.4 |
| 6 (C) | 138.3 |
| 7 (CH) | 122.2 |
| 8 (CH) | 42.9 |
| 9 (C) | 205 |
| 10 (C) | 72 |
| 11 (CH) | 38.4 |
| 12 (CH2) | 35.3 |
| 13 (C) | 69.3 |
| 14 (CH) | 29 |
| 15 (C) | 34.4 |
| 16 (CH3) | 18.7 |
| 17 (CH2) | 65.7 |
| 18 (CH3) | 17.9 |
| 19 (CH3) | 15.6 |
| 20 (CH3) | 21.8 |
| 3a (C) | 177.2 |
| 3b (CH) | 46.3 |
| 3c (CH) | 31.1 |
| 3d (CH3) | 20.6 |
| 3e (CH3) | 13.9 |
| 3f (CH3) | 19.1 |
| 13a (C) | 166.2 |
| 13b (C) | 130.3 |
| 13c (CH) | 129.7 |
| 13d (CH) | 128.4 |
| 13e (CH) | 133.2 |
| 13f (CH) | 128.4 |
| 13g (CH) | 129.7 |
| 17a (C) | 166.8 |
| 17b (C) | 130.1 |
| 17c (CH) | 129.8 |
| 17d (CH) | 128.4 |
| 17e (CH) | 133 |
| 17f (CH) | 128.4 |
| 17g (CH) | 129.8 |
