Spektraris NMR
2-Epiingol-3,7,12-triacetate-8-benzoate
Common Name: 2-Epiingol-3,7,12-triacetate-8-benzoate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C33H40O10/c1-16-14-33-29(41-21(6)36)17(2)15-32(33,43-33)28(37)18(3)26(40-20(5)35)23-24(31(23,7)8)27(25(16)39-19(4)34)42-30(38)22-12-10-9-11-13-22/h9-14,17-18,23-27,29H,15H2,1-8H3/b16-14+/t17-,18-,23+,24-,25+,26-,27+,29+,32+,33+/m1/s1
InChIKey: InChIKey=VFPUAXFWMSVDLU-FFNBRXDCSA-N
Formula: C33H40O10
Molecular Weight: 596.665964
Exact Mass: 596.262148
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Marco, J.A., SanzCervera, J.F., Yuste, A. Phytochemistry (1997) 45, 563-70
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Lathyranes; 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 (CH2) | 31.1 |
| 2 (CH) | 31 |
| 3 (CH) | 80.4 |
| 4 (C) | 69.8 |
| 5 (CH) | 117 |
| 6 (C) | 139.7 |
| 7 (CH) | 77.3 |
| 8 (CH) | 71.6 |
| 9 (CH) | 25.2 |
| 10 (C) | 19.6 |
| 11 (CH) | 30.8 |
| 12 (CH) | 70.7 |
| 13 (CH) | 42.9 |
| 14 (C) | 207.3 |
| 15 (C) | 71.4 |
| 16 (CH3) | 16.1 |
| 17 (CH3) | 17.3 |
| 18 (CH3) | 29.2 |
| 19 (CH3) | 16.1 |
| 20 (CH3) | 13.5 |
| 3a (C) | 170.8 |
| 3b (CH3) | 21 |
| 7a (C) | 170.3 |
| 7b (CH3) | 21 |
| 8a (C) | 165.7 |
| 8b (C) | 133.2 |
| 8c (CH) | 129.6 |
| 8d (CH) | 129.7 |
| 8e (CH) | 128.5 |
| 8f (CH) | 129.7 |
| 8g (CH) | 129.6 |
| 12a (C) | 169.9 |
| 12b (CH3) | 20.7 |
