Spektraris NMR
Justicioside B
Common Name: Justicioside B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C48H80O19/c1-43(2)10-12-48(13-11-45(5)21(22(48)16-43)14-23(52)39-46(45,6)9-8-27-44(3,4)28(53)15-29(54)47(27,39)7)20-62-41-37(34(59)31(56)25(18-50)64-41)67-42-38(35(60)32(57)26(19-51)65-42)66-40-36(61)33(58)30(55)24(17-49)63-40/h14,22-42,49-61H,8-13,15-20H2,1-7H3/t22-,23+,24+,25+,26+,27-,28-,29+,30+,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41+,42-,45+,46+,47+,48+/m0/s1
InChIKey: InChIKey=VDURSZKGTMOAHE-ZWOZAIDUSA-N
Formula: C48H80O19
Molecular Weight: 961.139277
Exact Mass: 960.52938
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 (CH) | 75.3 |
| 4 (C) | 39.4 |
| 5 (CH) | 52.9 |
| 6 (CH2) | 18.2 |
| 7 (CH2) | 32 |
| 8 (C) | 41.7 |
| 9 (CH) | 57.1 |
| 10 (C) | 44.6 |
| 11 (CH) | 66.2 |
| 12 (CH) | 126.1 |
| 13 (C) | 147 |
| 14 (C) | 44.1 |
| 15 (CH2) | 26.5 |
| 16 (CH2) | 22 |
| 17 (C) | 36.6 |
| 18 (CH) | 41.9 |
| 19 (CH2) | 45.9 |
| 20 (C) | 30.8 |
| 21 (CH2) | 34.2 |
| 22 (CH2) | 33.2 |
| 23 (CH3) | 28.2 |
| 24 (CH3) | 15.6 |
| 25 (CH3) | 13.5 |
| 26 (CH3) | 18.2 |
| 27 (CH3) | 25.8 |
| 28 (CH2) | 76.8 |
| 29 (CH3) | 33.1 |
| 30 (CH3) | 23.7 |
| 1' (CH) | 103.4 |
| 2' (CH) | 82.6 |
| 3' (CH) | 77.5 |
| 4' (CH) | 71 |
| 5' (CH) | 77.8 |
| 6' (CH2) | 62.4 |
| 1'' (CH) | 103 |
| 2'' (CH) | 85.3 |
| 3'' (CH) | 77.6 |
| 4'' (CH) | 70.6 |
| 5'' (CH) | 77.6 |
| 6'' (CH2) | 62.3 |
| 1''' (CH) | 106.1 |
| 2''' (CH) | 76.2 |
| 3''' (CH) | 78.7 |
| 4''' (CH) | 71.3 |
| 5''' (CH) | 78.9 |
| 6''' (CH2) | 62.7 |
