Spektraris NMR
Cucurbitacin I
Common Name: Cucurbitacin I
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H42O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-13,17,19-20,23,31-32,36-37H,10,14-15H2,1-8H3/b12-11+/t17-,19-,20+,23+,27+,28-,29+,30+/m1/s1
InChIKey: InChIKey=NISPVUDLMHQFRQ-MKIKIEMVSA-N
Formula: C30H42O7
Molecular Weight: 514.651423
Exact Mass: 514.293054
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Seger, C., Sturm, S., Mair, M.E., Ellmerer, E.P., Stuppner, H. Magn Reson Chem (2005) 43, 489-91
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) | 114.9 |
| 2 (C) | 144.5 |
| 3 (C) | 198.7 |
| 4 (C) | 47.5 |
| 5 (C) | 136.9 |
| 6 (CH) | 120.6 |
| 7 (CH2) | 23.6 |
| 8 (CH) | 41.6 |
| 9 (C) | 48.8 |
| 10 (CH) | 34.7 |
| 11 (C) | 212.8 |
| 12 (CH2) | 48.8 |
| 13 (C) | 50.8 |
| 14 (C) | 48.3 |
| 15 (CH2) | 45.6 |
| 16 (CH) | 71.5 |
| 17 (CH) | 57.4 |
| 18 (CH3) | 20 |
| 19 (CH3) | 20.1 |
| 20 (C) | 78.1 |
| 21 (CH3) | 23.9 |
| 22 (C) | 202.7 |
| 23 (CH) | 119 |
| 24 (CH) | 155.8 |
| 25 (C) | 71.3 |
| 26 (CH3) | 29.5 |
| 27 (CH3) | 29.1 |
| 28 (CH3) | 27.9 |
| 29 (CH3) | 20.2 |
| 30 (CH3) | 18.5 |
