Spektraris NMR
Asernestioside C
Common Name: Asernestioside C
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C49H80O19/c1-21-30(54)33(57)35(59)40(62-21)66-37-32(56)26(63-22(2)51)19-61-42(37)65-28-11-13-49-20-48(49)15-14-45(7)39(24(53)17-46(45,8)27(48)16-23(52)38(49)43(28,3)4)47(9)12-10-29(67-47)44(5,6)68-41-36(60)34(58)31(55)25(18-50)64-41/h21,23-42,50,52-60H,10-20H2,1-9H3/t21-,23-,24-,25+,26+,27-,28-,29-,30-,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41-,42-,45+,46-,47+,48-,49+/m0/s1
InChIKey: InChIKey=ATVPSTCOCAQBSX-JVHMGUOISA-N
Formula: C49H80O19
Molecular Weight: 973.150013
Exact Mass: 972.52938
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) | 32.4 |
| 2 (CH2) | 30.3 |
| 3 (CH) | 88.4 |
| 4 (C) | 42.6 |
| 5 (CH) | 54 |
| 6 (CH) | 67.7 |
| 7 (CH2) | 38.4 |
| 8 (CH) | 46.7 |
| 9 (C) | 20.8 |
| 10 (C) | 29.9 |
| 11 (CH2) | 26.2 |
| 12 (CH2) | 33.4 |
| 13 (C) | 45.1 |
| 14 (C) | 46 |
| 15 (CH2) | 46 |
| 16 (CH) | 73.5 |
| 17 (CH) | 58.1 |
| 18 (CH3) | 21.4 |
| 19 (CH2) | 30.4 |
| 20 (C) | 87.2 |
| 21 (CH3) | 27.8 |
| 22 (CH2) | 35 |
| 23 (CH2) | 25.9 |
| 24 (CH) | 82 |
| 25 (C) | 78.5 |
| 26 (CH3) | 23 |
| 27 (CH3) | 25.6 |
| 28 (CH3) | 28.6 |
| 29 (CH3) | 20 |
| 30 (CH3) | 16.6 |
| 1' (CH) | 105.4 |
| 2' (CH) | 77.6 |
| 3' (CH) | 74.6 |
| 4' (CH) | 73.3 |
| 5' (CH2) | 62.5 |
| 1'' (CH) | 101.9 |
| 2'' (CH) | 72.3 |
| 3'' (CH) | 72.5 |
| 4'' (CH) | 74 |
| 5'' (CH) | 69.9 |
| 6'' (CH3) | 18.6 |
| 1''' (CH) | 98.8 |
| 2''' (CH) | 75.1 |
| 3''' (CH) | 78.4 |
| 4''' (CH) | 71.3 |
| 5''' (CH) | 77.9 |
| 6''' (CH2) | 62.7 |
| 4'a (C) | 170.5 |
| 4'b (CH3) | 20.8 |
