Spektraris NMR
Justicioside A
Common Name: Justicioside A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C42H70O14/c1-37(2)10-12-42(19-53-36-33(31(51)29(49)24(18-44)55-36)56-35-32(52)30(50)28(48)23(17-43)54-35)13-11-39(5)20(21(42)16-37)14-22(45)34-40(39,6)9-8-25-38(3,4)26(46)15-27(47)41(25,34)7/h14,21-36,43-52H,8-13,15-19H2,1-7H3/t21-,22+,23+,24+,25-,26-,27+,28+,29+,30-,31-,32+,33+,34-,35-,36+,39+,40+,41+,42+/m0/s1
InChIKey: InChIKey=XICRXNKRQJQDSB-XTYCTMKJSA-N
Formula: C42H70O14
Molecular Weight: 798.998429
Exact Mass: 798.476557
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) | 77.8 |
| 2 (CH2) | 37.3 |
| 3 (CH) | 75.4 |
| 4 (C) | 39.6 |
| 5 (CH) | 52.9 |
| 6 (CH2) | 18.2 |
| 7 (CH2) | 32.3 |
| 8 (C) | 41.8 |
| 9 (CH) | 57.2 |
| 10 (C) | 44.8 |
| 11 (CH) | 66.2 |
| 12 (CH) | 126.1 |
| 13 (C) | 147 |
| 14 (C) | 44.1 |
| 15 (CH2) | 26.6 |
| 16 (CH2) | 21.8 |
| 17 (C) | 36.7 |
| 18 (CH) | 42.2 |
| 19 (CH2) | 46 |
| 20 (C) | 30.9 |
| 21 (CH2) | 34.3 |
| 22 (CH2) | 33.2 |
| 23 (CH3) | 28.2 |
| 24 (CH3) | 15.6 |
| 25 (CH3) | 13.6 |
| 26 (CH3) | 18.2 |
| 27 (CH3) | 25.7 |
| 28 (CH2) | 76.5 |
| 29 (CH3) | 33.2 |
| 30 (CH3) | 23.7 |
| 1' (CH) | 103.5 |
| 2' (CH) | 82.7 |
| 3' (CH) | 77.6 |
| 4' (CH) | 71.6 |
| 5' (CH) | 78.1 |
| 6' (CH2) | 62.6 |
| 1'' (CH) | 105.9 |
| 2'' (CH) | 76.9 |
| 3'' (CH) | 78.2 |
| 4'' (CH) | 71.5 |
| 5'' (CH) | 78.4 |
| 6'' (CH2) | 62.6 |
