Spektraris NMR
3,12-Diacetyl-8-benzoylingol
Common Name: 3,12-Diacetyl-8-benzoylingol
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H38O9/c1-15-13-31-27(38-19(5)33)16(2)14-30(31,40-31)26(35)17(3)24(37-18(4)32)21-22(29(21,6)7)25(23(15)34)39-28(36)20-11-9-8-10-12-20/h8-13,16-17,21-25,27,34H,14H2,1-7H3/b15-13+/t16-,17+,21-,22+,23+,24+,25-,27-,30-,31-/m0/s1
InChIKey: InChIKey=YFWGIVSXYIAUNL-UAPYRLHVSA-N
Formula: C31H38O9
Molecular Weight: 554.629206
Exact Mass: 554.251583
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Ravikanth, V., Niranjan Reddy, V.L., Prabhakar Rao, T., Diwan, P.V., Ramakrishna, S., Venkateswarlu, Y. Phytochemistry (2002) 59, 331-5
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) | 31.65 |
| 2 (CH) | 29.66 |
| 3 (CH) | 77.59 |
| 4 (C) | 73.68 |
| 5 (CH) | 116.59 |
| 6 (C) | 141.38 |
| 7 (CH) | 76.14 |
| 8 (CH) | 70.71 |
| 9 (CH) | 23.55 |
| 10 (C) | 19.15 |
| 11 (CH) | 30.92 |
| 12 (CH) | 74.94 |
| 13 (CH) | 43.23 |
| 14 (C) | 207.46 |
| 15 (C) | 71.36 |
| 16 (CH3) | 16.3 |
| 17 (CH3) | 17.37 |
| 18 (CH3) | 29.05 |
| 19 (CH3) | 16.88 |
| 20 (CH3) | 13.22 |
| 3a (C) | 170.59 |
| 3b (CH3) | 20.88 |
| 8a (C) | 165.95 |
| 8b (C) | 133.17 |
| 8c (CH) | 129.82 |
| 8d (CH) | 129.57 |
| 8e (CH) | 128.44 |
| 8f (CH) | 129.57 |
| 8g (CH) | 129.82 |
| 12a (C) | 170.34 |
| 12b (CH3) | 20.53 |
