Spektraris NMR
Ingol-3,8,12-triacetate-8-isovalerate
Common Name: Ingol-3,8,12-triacetate-8-isovalerate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H44O10/c1-11-14(2)28(36)40-23-15(3)12-31-27(39-20(8)34)16(4)13-30(31,41-31)26(35)17(5)24(37-18(6)32)21-22(29(21,9)10)25(23)38-19(7)33/h12,14,16-17,21-25,27H,11,13H2,1-10H3/b15-12+/t14?,16-,17+,21-,22+,23+,24+,25-,27-,30-,31-/m0/s1
InChIKey: InChIKey=PMOFWOVEFNZKBE-UYFCYDQZSA-N
Formula: C31H44O10
Molecular Weight: 576.676255
Exact Mass: 576.293448
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Marco, J.A., Sanz-Cervera, J.F., Ropero, F.J., Checa, J., Fraga, B.M. Phytochemistry (1998) 49, 1095-9
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) | 31.5 |
| 2 (CH) | 29.5 |
| 3 (CH) | 76.9 |
| 4 (C) | 73.3 |
| 5 (CH) | 117.2 |
| 6 (C) | 139.7 |
| 7 (CH) | 76.2 |
| 8 (CH) | 71.5 |
| 9 (CH) | 24.7 |
| 10 (C) | 19.3 |
| 11 (CH) | 30.7 |
| 12 (CH) | 70.6 |
| 13 (CH) | 43.1 |
| 14 (C) | 207.6 |
| 15 (C) | 71.1 |
| 16 (CH3) | 16.9 |
| 17 (CH3) | 17.6 |
| 18 (CH3) | 29 |
| 19 (CH3) | 16.1 |
| 20 (CH3) | 13.4 |
| 3a (C) | 170.5 |
| 3b (CH3) | 21 |
| 7a (C) | 171.8 |
| 7b (CH) | 43.5 |
| 7c (CH2) | 26 |
| 7d (CH3) | 22.2 |
| 7ba (CH3) | 22.1 |
| 8a (C) | 170.4 |
| 8b (CH3) | 20.9 |
| 12a (C) | 170.3 |
| 12b (CH3) | 20.5 |
