Spektraris NMR
11-Oxomogroside IV A
Common Name: 11-Oxomogroside IV A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C54H90O24/c1-22(9-13-33(51(4,5)70)78-49-45(69)41(65)37(61)29(76-49)21-72-47-43(67)39(63)35(59)27(19-56)74-47)23-15-16-52(6)30-12-10-24-25(54(30,8)31(57)17-53(23,52)7)11-14-32(50(24,2)3)77-48-44(68)40(64)36(60)28(75-48)20-71-46-42(66)38(62)34(58)26(18-55)73-46/h10,22-23,25-30,32-49,55-56,58-70H,9,11-21H2,1-8H3/t22-,23-,25-,26-,27-,28-,29-,30+,32+,33-,34-,35-,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,46-,47-,48+,49+,52+,53-,54+/m1/s1
InChIKey: InChIKey=KKXXOFXOLSCTDL-IASGJFALSA-N
Formula: C54H90O24
Molecular Weight: 1123.280125
Exact Mass: 1122.582204
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 |
| 2 (CH2) | 29.7 |
| 3 (CH) | 86.6 |
| 4 (C) | 42 |
| 5 (C) | 141.4 |
| 6 (CH) | 118.5 |
| 7 (CH2) | 24.1 |
| 8 (CH) | 44 |
| 9 (C) | 49 |
| 10 (CH) | 36 |
| 11 (C) | 213.7 |
| 12 (CH2) | 48.8 |
| 13 (C) | 49 |
| 14 (C) | 49.7 |
| 15 (CH2) | 34.6 |
| 16 (CH2) | 28.6 |
| 17 (CH) | 50.1 |
| 18 (CH3) | 17 |
| 19 (CH3) | 20.3 |
| 20 (CH) | 36 |
| 21 (CH3) | 18.3 |
| 22 (CH2) | 33 |
| 23 (CH2) | 28.6 |
| 24 (CH) | 92.6 |
| 25 (C) | 72.7 |
| 26 (CH3) | 24.7 |
| 27 (CH3) | 27 |
| 28 (CH3) | 28.3 |
| 29 (CH3) | 25.8 |
| 30 (CH3) | 18.6 |
| 1' (CH) | 106.3 |
| 2' (CH) | 75.1 |
| 3' (CH) | 78.5 |
| 4' (CH) | 72.2 |
| 5' (CH) | 76.4 |
| 6' (CH2) | 70.4 |
| 1'' (CH) | 106.9 |
| 2'' (CH) | 75.3 |
| 3'' (CH) | 78.6 |
| 4'' (CH) | 71.5 |
| 5'' (CH) | 77.3 |
| 6'' (CH2) | 70.5 |
| 1''' (CH) | 104.9 |
| 2''' (CH) | 75.4 |
| 3''' (CH) | 78.7 |
| 4''' (CH) | 72.2 |
| 5''' (CH) | 78.4 |
| 6''' (CH2) | 62.6 |
| 1'''' (CH) | 105.5 |
| 2'''' (CH) | 75.5 |
| 3'''' (CH) | 78.1 |
| 4'''' (CH) | 71.9 |
| 5'''' (CH) | 77.9 |
| 6'''' (CH2) | 62.9 |
