Spektraris NMR
Cucurbitaglycoside A
Common Name: Cucurbitaglycoside A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C46H65N5O16/c1-41(2)19-9-10-25-43(5)13-21(54)35(44(43,6)14-28(56)45(25,7)20(19)11-22(36(41)62)66-40-34(61)32(59)30(57)24(16-53)67-40)46(8,64)27(55)12-26(42(3,4)63)50-37-29-38(48-17-47-37)51(18-49-29)39-33(60)31(58)23(15-52)65-39/h9,11,17-18,20-21,23-26,30-35,39-40,52-54,57-61,63-64H,10,12-16H2,1-8H3,(H,47,48,50)/t20-,21-,23-,24-,25+,26?,30-,31-,32+,33-,34-,35+,39-,40-,43+,44-,45+,46+/m1/s1
InChIKey: InChIKey=URTOXXGIVHAQEK-RXLXVYMMSA-N
Formula: C46H65N5O16
Molecular Weight: 944.034195
Exact Mass: 943.442631
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Wang, D.C., Xiang, H., Li, D., Gao, H.Y., Cai, H., Wu, L.J., Deng, X.M. Phytochemistry (2008) 69, 1434-8
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) | 120.7 |
| 2 (C) | 146.9 |
| 3 (C) | 197 |
| 4 (C) | 49.7 |
| 5 (C) | 137 |
| 6 (CH) | 120.9 |
| 7 (CH2) | 23.9 |
| 8 (CH) | 41.8 |
| 9 (C) | 48.7 |
| 10 (CH) | 35.6 |
| 11 (C) | 213.9 |
| 12 (CH2) | 49.5 |
| 13 (C) | 50.9 |
| 14 (C) | 48.6 |
| 15 (CH2) | 46.5 |
| 16 (CH) | 72.4 |
| 17 (CH) | 58.9 |
| 18 (CH3) | 20.3 |
| 19 (CH3) | 20.2 |
| 20 (C) | 80.3 |
| 21 (CH3) | 28.1 |
| 22 (C) | 214 |
| 23 (CH2) | 39.3 |
| 24 (CH) | 55.9 |
| 25 (C) | 72.9 |
| 26 (CH3) | 25.2 |
| 27 (CH3) | 27.6 |
| 28 (CH3) | 27.6 |
| 29 (CH3) | 20.8 |
| 30 (CH3) | 18.3 |
| 1' (CH) | 100.6 |
| 2' (CH) | 74.5 |
| 3' (CH) | 78.7 |
| 4' (CH) | 70.7 |
| 5' (CH) | 78.5 |
| 6' (CH2) | 62 |
| 1'' (C) | 156.2 |
| 3'' (CH) | 152.9 |
| 5'' (C) | 149.2 |
| 7'' (CH) | 140.5 |
| 9'' (C) | 123.2 |
| 1''' (CH) | 90.9 |
| 2''' (CH) | 75.4 |
| 3''' (CH) | 70.4 |
| 4''' (CH) | 87.9 |
| 5''' (CH2) | 63.1 |
