Spektraris NMR
Trojanoside J
Common Name: Trojanoside J
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C50H80O19/c1-22-32(55)34(57)36(59)42(63-22)68-38-37(65-24(3)52)28(64-23(2)51)20-62-43(38)67-30-12-14-50-21-49(50)16-15-46(8)39(48(10)13-11-31(69-48)45(6,7)60)25(53)18-47(46,9)29(49)17-27(40(50)44(30,4)5)66-41-35(58)33(56)26(54)19-61-41/h22,25-43,53-60H,11-21H2,1-10H3/t22-,25-,26+,27-,28+,29-,30-,31-,32-,33-,34+,35+,36+,37-,38+,39-,40-,41-,42-,43-,46+,47-,48+,49-,50+/m0/s1
InChIKey: InChIKey=OMSRQZAODQUOIO-RQOMYHKRSA-N
Formula: C50H80O19
Molecular Weight: 985.160749
Exact Mass: 984.52938
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Mamedova, R.P., Isaev, M.I. Chem Nat Compd (2004) 40, 303-57
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Cycloartanes; 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 (CH2) | 32.7 |
| 2 (CH2) | 30.4 |
| 3 (CH) | 89.2 |
| 4 (C) | 43.2 |
| 5 (CH) | 52.8 |
| 6 (CH) | 78.5 |
| 7 (CH2) | 34.3 |
| 8 (CH) | 44.6 |
| 9 (C) | 22.1 |
| 10 (C) | 29 |
| 11 (CH2) | 27.2 |
| 12 (CH2) | 34.1 |
| 13 (C) | 46.1 |
| 14 (C) | 47 |
| 15 (CH2) | 46.6 |
| 16 (CH) | 74.3 |
| 17 (CH) | 59 |
| 18 (CH3) | 21.2 |
| 19 (CH2) | 27.3 |
| 20 (C) | 88.2 |
| 21 (CH3) | 29.5 |
| 22 (CH2) | 35.8 |
| 23 (CH2) | 27.2 |
| 24 (CH) | 82.5 |
| 25 (C) | 72.1 |
| 26 (CH3) | 29 |
| 27 (CH3) | 28 |
| 28 (CH3) | 28.7 |
| 29 (CH3) | 20.5 |
| 30 (CH3) | 17.3 |
| 1' (CH) | 104.5 |
| 2' (CH) | 75.2 |
| 3' (CH) | 72.6 |
| 4' (CH) | 70.3 |
| 5' (CH2) | 61.7 |
| 1'' (CH) | 102.9 |
| 2'' (CH) | 71.5 |
| 3'' (CH) | 73.3 |
| 4'' (CH) | 74.6 |
| 5'' (CH) | 72.9 |
| 6'' (CH3) | 19.5 |
| 1''' (CH) | 106.6 |
| 2''' (CH) | 76.2 |
| 3''' (CH) | 79.3 |
| 4''' (CH) | 71.9 |
| 5''' (CH2) | 67.8 |
| 3'a (C) | 171 |
| 3'b (CH3) | 21.2 |
| 4'a (C) | 171.1 |
| 4'b (CH3) | 21.7 |
