Spektraris NMR
11-Oxomogroside III
Common Name: 11-Oxomogroside III
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C48H80O19/c1-21(9-13-31(45(4,5)61)67-43-40(60)37(57)34(54)27(65-43)20-62-41-38(58)35(55)32(52)25(18-49)63-41)22-15-16-46(6)28-12-10-23-24(48(28,8)29(51)17-47(22,46)7)11-14-30(44(23,2)3)66-42-39(59)36(56)33(53)26(19-50)64-42/h10,21-22,24-28,30-43,49-50,52-61H,9,11-20H2,1-8H3/t21-,22-,24-,25-,26-,27-,28+,30+,31-,32-,33-,34-,35+,36+,37+,38-,39-,40-,41-,42+,43+,46+,47-,48+/m1/s1
InChIKey: InChIKey=DTTRSWYYQQKYKT-KEMCFQJVSA-N
Formula: C48H80O19
Molecular Weight: 961.139277
Exact Mass: 960.52938
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Li, D., Ikeda, T., Nohara, T., Liu, J., Wen, Y., Sakamoto, T., Nonaka, G. Chem Pharm Bull (2007) 55, 1082-6
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) | 22 |
| 2 (CH2) | 29.6 |
| 3 (CH) | 87.1 |
| 4 (C) | 41.9 |
| 5 (C) | 141.2 |
| 6 (CH) | 118.5 |
| 7 (CH2) | 24.1 |
| 8 (CH) | 43.9 |
| 9 (C) | 49 |
| 10 (CH) | 36 |
| 11 (C) | 213.7 |
| 12 (CH2) | 48.7 |
| 13 (C) | 49 |
| 14 (C) | 49.6 |
| 15 (CH2) | 34.6 |
| 16 (CH2) | 28.4 |
| 17 (CH) | 49.9 |
| 18 (CH3) | 16.9 |
| 19 (CH3) | 20.2 |
| 20 (CH) | 36 |
| 21 (CH3) | 18.4 |
| 22 (CH2) | 32.9 |
| 23 (CH2) | 27.9 |
| 24 (CH) | 92.5 |
| 25 (C) | 72.6 |
| 26 (CH3) | 24.2 |
| 27 (CH3) | 26.9 |
| 28 (CH3) | 28.3 |
| 29 (CH3) | 25.8 |
| 30 (CH3) | 18.2 |
| 1' (CH) | 106.2 |
| 2' (CH) | 75 |
| 3' (CH) | 78 |
| 4' (CH) | 72 |
| 5' (CH) | 76.4 |
| 6' (CH2) | 70.3 |
| 1'' (CH) | 107.2 |
| 2'' (CH) | 75.5 |
| 3'' (CH) | 78.5 |
| 4'' (CH) | 71.5 |
| 5'' (CH) | 78.1 |
| 6'' (CH2) | 63.2 |
| 1''' (CH) | 104.8 |
| 2''' (CH) | 75.4 |
| 3''' (CH) | 78.7 |
| 4''' (CH) | 71.8 |
| 5''' (CH) | 78.4 |
| 6''' (CH2) | 62.6 |
