Spektraris NMR
Justicioside E
Common Name: Justicioside E
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C42H68O13/c1-20-21-14-28(45)39(4,5)22(21)8-9-41(7)29(20)25(44)15-23-24-16-38(2,3)10-12-42(24,13-11-40(23,41)6)19-53-37-35(51)33(49)31(47)27(55-37)18-52-36-34(50)32(48)30(46)26(17-43)54-36/h15,21-22,24-37,43-51H,1,8-14,16-19H2,2-7H3/t21-,22-,24+,25-,26-,27-,28+,29+,30-,31-,32+,33+,34-,35-,36-,37-,40-,41-,42-/m1/s1
InChIKey: InChIKey=KYOKZOQMYAWOHZ-XJNYNMLMSA-N
Formula: C42H68O13
Molecular Weight: 780.983143
Exact Mass: 780.465992
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Kanchanapoom, T., Noiarsa, P., Kasai, R., Otsuka, H., Ruchirawat, S. Tetrahedron (2005) 61, 2583-7
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Miscellanea; 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) | 45.7 |
| 2 (CH2) | 36.3 |
| 3 (CH) | 79.6 |
| 4 (C) | 44.1 |
| 5 (CH) | 52.2 |
| 6 (CH2) | 20.6 |
| 7 (CH2) | 35.5 |
| 8 (C) | 42.3 |
| 9 (CH) | 57.1 |
| 10 (C) | 148.8 |
| 11 (CH) | 67.9 |
| 12 (CH) | 127.9 |
| 13 (C) | 145.4 |
| 14 (C) | 43.5 |
| 15 (CH2) | 27.8 |
| 16 (CH2) | 22.3 |
| 17 (C) | 37 |
| 18 (CH) | 43.1 |
| 19 (CH2) | 46.1 |
| 20 (C) | 31 |
| 21 (CH2) | 34.4 |
| 22 (CH2) | 32.1 |
| 23 (CH3) | 27.4 |
| 24 (CH3) | 16 |
| 25 (CH2) | 110.1 |
| 26 (CH3) | 16.4 |
| 27 (CH3) | 25.9 |
| 28 (CH2) | 76.4 |
| 29 (CH3) | 33.3 |
| 30 (CH3) | 23.7 |
| 1' (CH) | 103.6 |
| 2' (CH) | 83 |
| 3' (CH) | 77.8 |
| 4' (CH) | 71.5 |
| 5' (CH) | 78 |
| 6' (CH2) | 62.6 |
| 1'' (CH) | 106.1 |
| 2'' (CH) | 76.9 |
| 3'' (CH) | 78.2 |
| 4'' (CH) | 71.4 |
| 5'' (CH) | 78.4 |
| 6'' (CH2) | 62.6 |
