Spektraris NMR
Justicioside D
Common Name: Justicioside D
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C49H82O19/c1-44(2)11-13-49(14-12-46(5)22(23(49)17-44)15-24(62-8)40-47(46,6)10-9-28-45(3,4)29(53)16-30(54)48(28,40)7)21-63-42-38(35(59)32(56)26(19-51)65-42)68-43-39(36(60)33(57)27(20-52)66-43)67-41-37(61)34(58)31(55)25(18-50)64-41/h15,23-43,50-61H,9-14,16-21H2,1-8H3/t23-,24+,25+,26+,27+,28-,29-,30+,31+,32+,33+,34-,35-,36-,37+,38+,39+,40-,41-,42+,43-,46+,47+,48+,49+/m0/s1
InChIKey: InChIKey=PCILUPHMAXJENU-PASCNPLGSA-N
Formula: C49H82O19
Molecular Weight: 975.165894
Exact Mass: 974.54503
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Kanchanapoom, T., Noiarsa, P., Ruchirawat, S., Kasai, R., Otsuka, H. Phytochemistry (2004) 65, 2613-8
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Oleananes; 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) | 77.1 |
| 2 (CH2) | 36.8 |
| 3 (CH) | 75.1 |
| 4 (C) | 39.4 |
| 5 (CH) | 52.7 |
| 6 (CH2) | 18.1 |
| 7 (CH2) | 31.8 |
| 8 (C) | 41.2 |
| 9 (CH) | 50.1 |
| 10 (C) | 44.9 |
| 11 (CH) | 74.2 |
| 12 (CH) | 121.9 |
| 13 (C) | 151.5 |
| 14 (C) | 44.1 |
| 15 (CH2) | 26.7 |
| 16 (CH2) | 22 |
| 17 (C) | 36.6 |
| 18 (CH) | 42.3 |
| 19 (CH2) | 46.5 |
| 20 (C) | 31 |
| 21 (CH2) | 34.2 |
| 22 (CH2) | 33.2 |
| 23 (CH3) | 28.2 |
| 24 (CH3) | 15.6 |
| 25 (CH3) | 13.4 |
| 26 (CH3) | 18.2 |
| 27 (CH3) | 24.5 |
| 28 (CH2) | 76.6 |
| 29 (CH3) | 33.2 |
| 30 (CH3) | 23.8 |
| 1' (CH) | 103.3 |
| 2' (CH) | 82.6 |
| 3' (CH) | 77.5 |
| 4' (CH) | 71 |
| 5' (CH) | 77.8 |
| 6' (CH2) | 62.4 |
| 1'' (CH) | 103 |
| 2'' (CH) | 85.2 |
| 3'' (CH) | 77.6 |
| 4'' (CH) | 70.6 |
| 5'' (CH) | 77.8 |
| 6'' (CH2) | 62.3 |
| 1''' (CH) | 106.1 |
| 2''' (CH) | 76.2 |
| 3''' (CH) | 78.2 |
| 4''' (CH) | 71.3 |
| 5''' (CH) | 78.9 |
| 6''' (CH2) | 62.7 |
| 11a (CH3) | 51.2 |
