Spektraris NMR
Trojanoside E
Common Name: Trojanoside E
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C53H90O23/c1-21(9-10-30(49(5,6)68)75-46-41(67)38(64)35(61)27(18-55)73-46)31-23(56)16-51(8)28-15-25(71-45-40(66)37(63)34(60)26(17-54)72-45)43-48(3,4)29(11-12-53(43)20-52(28,53)14-13-50(31,51)7)74-47-42(33(59)24(57)19-69-47)76-44-39(65)36(62)32(58)22(2)70-44/h21-47,54-68H,9-20H2,1-8H3/t21-,22+,23+,24-,25+,26-,27-,28+,29+,30+,31+,32+,33+,34-,35-,36-,37+,38+,39-,40-,41-,42-,43+,44+,45-,46+,47+,50-,51+,52+,53-/m1/s1
InChIKey: InChIKey=AXYOSKBSYLNPDF-KUULIZEPSA-N
Formula: C53H90O23
Molecular Weight: 1095.269984
Exact Mass: 1094.587289
NMR Solvent: CD3OD
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) | 30.1 |
| 3 (CH) | 89.8 |
| 4 (C) | 42.7 |
| 5 (CH) | 52.9 |
| 6 (CH) | 79.9 |
| 7 (CH2) | 34.8 |
| 8 (CH) | 46.6 |
| 9 (C) | 21.9 |
| 10 (C) | 29.8 |
| 11 (CH2) | 26.8 |
| 12 (CH2) | 33.7 |
| 13 (C) | 46.3 |
| 14 (C) | 47.1 |
| 15 (CH2) | 48.1 |
| 16 (CH) | 72.5 |
| 17 (CH) | 57.6 |
| 18 (CH3) | 18 |
| 19 (CH2) | 28.9 |
| 20 (CH) | 30.9 |
| 21 (CH3) | 17.5 |
| 22 (CH2) | 33 |
| 23 (CH2) | 29.4 |
| 24 (CH) | 89.7 |
| 25 (C) | 73.5 |
| 26 (CH3) | 26.5 |
| 27 (CH3) | 24 |
| 28 (CH3) | 28.1 |
| 29 (CH3) | 19.8 |
| 30 (CH3) | 16.2 |
| 1' (CH) | 105.9 |
| 2' (CH) | 78.7 |
| 3' (CH) | 78.1 |
| 4' (CH) | 71.1 |
| 5' (CH2) | 66.1 |
| 1'' (CH) | 101.6 |
| 2'' (CH) | 71.9 |
| 3'' (CH) | 71.7 |
| 4'' (CH) | 73.5 |
| 5'' (CH) | 69.5 |
| 6'' (CH3) | 18 |
| 1''' (CH) | 104.6 |
| 2''' (CH) | 75.3 |
| 3''' (CH) | 78.2 |
| 4''' (CH) | 71.3 |
| 5''' (CH) | 77.5 |
| 6''' (CH2) | 62.2 |
| 1'''' (CH) | 104.7 |
| 2'''' (CH) | 75.2 |
| 3'''' (CH) | 77.6 |
| 4'''' (CH) | 71.1 |
| 5'''' (CH) | 77.7 |
| 6'''' (CH2) | 62.5 |
