Spektraris NMR
Foetidissimoside E
Common Name: Foetidissimoside E
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C48H82O19/c1-21(9-13-29(52)45(4,5)67-42-39(61)36(58)33(55)26(19-50)63-42)22-15-16-46(6)28-12-10-23-24(48(28,8)30(53)17-47(22,46)7)11-14-31(44(23,2)3)65-43-40(37(59)34(56)27(20-51)64-43)66-41-38(60)35(57)32(54)25(18-49)62-41/h10,21-22,24-43,49-61H,9,11-20H2,1-8H3/t21-,22-,24-,25-,26-,27-,28+,29-,30-,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,46+,47-,48+/m1/s1
InChIKey: InChIKey=NTSCCRWBNWJSBU-VQPAGDEMSA-N
Formula: C48H82O19
Molecular Weight: 963.155159
Exact Mass: 962.54503
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Gaidi, G., Miyamoto, T., Lerche, H., Lacaille-Dubois, M.A. Helv Chim Acta (2004) 87, 1158-66
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 (CH2) | 26 |
| 2 (CH2) | 28.6 |
| 3 (CH) | 87.1 |
| 4 (C) | 41.8 |
| 5 (C) | 143.7 |
| 6 (CH) | 118.5 |
| 7 (CH2) | 24.2 |
| 8 (CH) | 43.2 |
| 9 (C) | 39.8 |
| 10 (CH) | 36.2 |
| 11 (CH) | 77.5 |
| 12 (CH2) | 40.5 |
| 13 (C) | 47 |
| 14 (C) | 49.4 |
| 15 (CH2) | 34.2 |
| 16 (CH2) | 28.2 |
| 17 (CH) | 50.6 |
| 18 (CH3) | 16.6 |
| 19 (CH3) | 25.9 |
| 20 (CH) | 36.4 |
| 21 (CH3) | 18.6 |
| 22 (CH2) | 34.2 |
| 23 (CH2) | 28.7 |
| 24 (CH) | 78.1 |
| 25 (C) | 80.8 |
| 26 (CH3) | 24.2 |
| 27 (CH3) | 23.8 |
| 28 (CH3) | 28.5 |
| 29 (CH3) | 26.8 |
| 30 (CH3) | 18.9 |
| 1' (CH) | 104.3 |
| 2' (CH) | 81.1 |
| 3' (CH) | 77.6 |
| 4' (CH) | 71 |
| 5' (CH) | 77.6 |
| 6' (CH2) | 62.2 |
| 1'' (CH) | 104.3 |
| 2'' (CH) | 76.3 |
| 3'' (CH) | 77.5 |
| 4'' (CH) | 71.2 |
| 5'' (CH) | 77.7 |
| 6'' (CH2) | 62.4 |
| 1''' (CH) | 98.2 |
| 2''' (CH) | 74.9 |
| 3''' (CH) | 78.1 |
| 4''' (CH) | 71.2 |
| 5''' (CH) | 75.8 |
| 6''' (CH2) | 62 |
