Spektraris NMR
Diacetyl-2,16 cucurbitacine (I)
Common Name: Diacetyl-2,16 cucurbitacine (I)
Synonyms: Diacetyl-2,16 cucurbitacine (I)
CAS Registry Number:
InChI: InChI=1S/C34H46O9/c1-18(35)42-22-15-21-20(30(5,6)28(22)39)11-12-24-31(7)16-23(43-19(2)36)27(32(31,8)17-26(38)33(21,24)9)34(10,41)25(37)13-14-29(3,4)40/h11,13-15,21,23-24,27,40-41H,12,16-17H2,1-10H3/b14-13+/t21-,23-,24+,27+,31+,32-,33+,34+/m1/s1
InChIKey: InChIKey=ZOAMDCABMCQPSO-GDJGQKLVSA-N
Formula: C34H46O9
Molecular Weight: 598.72494
Exact Mass: 598.314183
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) | 131.7 |
| 2 (C) | 143.4 |
| 3 (C) | 195 |
| 4 (C) | 48.1 |
| 5 (C) | 136.2 |
| 6 (CH) | 121.4 |
| 7 (CH2) | 23.5 |
| 8 (CH) | 41.3 |
| 9 (C) | 48.4 |
| 10 (CH) | 35.8 |
| 11 (C) | 212.6 |
| 12 (CH2) | 48.9 |
| 13 (C) | 49.9 |
| 14 (C) | 51.4 |
| 15 (CH2) | 43.4 |
| 16 (CH) | 73.7 |
| 17 (CH) | 54.2 |
| 18 (CH3) | 19.8 |
| 19 (CH3) | 18.3 |
| 20 (C) | 77.7 |
| 21 (CH3) | 23.7 |
| 22 (C) | 201.3 |
| 23 (CH) | 118.6 |
| 24 (CH) | 155.7 |
| 25 (C) | 71.2 |
| 26 (CH3) | 29.6 |
| 27 (CH3) | 29.7 |
| 28 (CH3) | 20.3 |
| 29 (CH3) | 27.2 |
| 30 (CH3) | 20.2 |
| 2a (C) | 169 |
| 2b (CH3) | 20.3 |
| 16a (C) | 170.1 |
| 16b (CH3) | 20.7 |
