Spektraris NMR
Diacetyl-2,16 cucurbitacine (E)
Common Name: Diacetyl-2,16 cucurbitacine (E)
Synonyms: Diacetyl-2,16 cucurbitacine (E)
CAS Registry Number:
InChI: InChI=1S/C36H48O10/c1-19(37)44-24-16-23-22(32(6,7)30(24)42)12-13-26-33(8)17-25(45-20(2)38)29(34(33,9)18-28(41)35(23,26)10)36(11,43)27(40)14-15-31(4,5)46-21(3)39/h12,14-16,23,25-26,29,43H,13,17-18H2,1-11H3/b15-14+/t23-,25-,26+,29+,33+,34-,35+,36+/m1/s1
InChIKey: InChIKey=QIEJMVVHVJMCHQ-PKSWVVKOSA-N
Formula: C36H48O10
Molecular Weight: 640.761698
Exact Mass: 640.324748
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Vande, V., Lavie, D. Tetrahedron (1983) 39, 317
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Cucurbitanes; 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) | 131.5 |
| 2 (C) | 143.3 |
| 3 (C) | 194.9 |
| 4 (C) | 48 |
| 5 (C) | 136.1 |
| 6 (CH) | 121.3 |
| 7 (CH2) | 23.7 |
| 8 (CH) | 41.2 |
| 9 (C) | 48.4 |
| 10 (CH) | 35.7 |
| 11 (C) | 212.4 |
| 12 (CH2) | 48.8 |
| 13 (C) | 49.8 |
| 14 (C) | 51.4 |
| 15 (CH2) | 43.3 |
| 16 (CH) | 73.5 |
| 17 (CH) | 54.2 |
| 18 (CH3) | 19.7 |
| 19 (CH3) | 18.1 |
| 20 (C) | 77.7 |
| 21 (CH3) | 23.5 |
| 22 (C) | 200.9 |
| 23 (CH) | 119.3 |
| 24 (CH) | 152.7 |
| 25 (C) | 79.1 |
| 26 (CH3) | 26.6 |
| 27 (CH3) | 26.3 |
| 28 (CH3) | 20.2 |
| 29 (CH3) | 27.2 |
| 30 (CH3) | 20.2 |
| 2a (C) | 168.9 |
| 2b (CH3) | 20.6 |
| 16a (C) | 169.6 |
| 16b (CH3) | 20.6 |
| 25a (C) | 170.3 |
| 25b (CH3) | 21.8 |
