Spektraris NMR
Justicioside G
Common Name: Justicioside G
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C49H80O18/c1-22-23-15-31(52)46(4,5)24(23)9-10-48(7)32(22)27(61-8)16-25-26-17-45(2,3)11-13-49(26,14-12-47(25,48)6)21-63-42-39(59)37(57)35(55)30(66-42)20-62-44-41(38(58)34(54)29(19-51)65-44)67-43-40(60)36(56)33(53)28(18-50)64-43/h16,23-24,26-44,50-60H,1,9-15,17-21H2,2-8H3/t23-,24-,26+,27-,28-,29-,30-,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,42-,43+,44-,47-,48-,49-/m1/s1
InChIKey: InChIKey=MDEKCCZQRMVAKZ-NPRIHTHLSA-N
Formula: C49H80O18
Molecular Weight: 957.150608
Exact Mass: 956.534466
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) | 45.5 |
| 2 (CH2) | 36.3 |
| 3 (CH) | 79.5 |
| 4 (C) | 44.1 |
| 5 (CH) | 52.1 |
| 6 (CH2) | 20.6 |
| 7 (CH2) | 35.5 |
| 8 (C) | 42.3 |
| 9 (CH) | 54 |
| 10 (C) | 147.7 |
| 11 (CH) | 77.7 |
| 12 (CH) | 122.8 |
| 13 (C) | 149 |
| 14 (C) | 43.1 |
| 15 (CH2) | 27.8 |
| 16 (CH2) | 22.6 |
| 17 (C) | 36.9 |
| 18 (CH) | 43.2 |
| 19 (CH2) | 46.2 |
| 20 (C) | 31 |
| 21 (CH2) | 34.3 |
| 22 (CH2) | 31.8 |
| 23 (CH3) | 27.4 |
| 24 (CH3) | 16.1 |
| 25 (CH2) | 109.6 |
| 26 (CH3) | 16.5 |
| 27 (CH3) | 25.7 |
| 28 (CH2) | 76.6 |
| 29 (CH3) | 33.2 |
| 30 (CH3) | 23.8 |
| 1' (CH) | 103.5 |
| 2' (CH) | 83.2 |
| 3' (CH) | 77.7 |
| 4' (CH) | 71 |
| 5' (CH) | 77.9 |
| 6' (CH2) | 62.5 |
| 1'' (CH) | 103.2 |
| 2'' (CH) | 85.5 |
| 3'' (CH) | 77.7 |
| 4'' (CH) | 70.6 |
| 5'' (CH) | 77.9 |
| 6'' (CH2) | 62.4 |
| 1''' (CH) | 106.3 |
| 2''' (CH) | 76.3 |
| 3''' (CH) | 78.3 |
| 4''' (CH) | 71.3 |
| 5''' (CH) | 79 |
| 6''' (CH2) | 62.8 |
| 11a (CH3) | 56.1 |
