Spektraris NMR
Astrojanoside A
Common Name: Astrojanoside A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C53H86O23/c1-22-31(58)34(61)39(66)45(71-22)75-41-32(59)25(56)19-69-46(41)76-42-37(64)36(63)40(43(67)68)74-47(42)73-30-11-12-50(4)27(51(30,5)20-55)10-13-53(7)28(50)9-8-23-24-16-48(2,17-29(57)49(24,3)14-15-52(23,53)6)21-70-44-38(65)35(62)33(60)26(18-54)72-44/h8,22,24-42,44-47,54-66H,9-21H2,1-7H3,(H,67,68)/t22-,24-,25+,26+,27+,28+,29+,30-,31-,32-,33+,34+,35-,36-,37-,38+,39+,40-,41+,42+,44+,45-,46-,47+,48-,49+,50-,51+,52+,53+/m0/s1
InChIKey: InChIKey=ADILCSOXYAUBHY-JGHBSVRDSA-N
Formula: C53H86O23
Molecular Weight: 1091.238221
Exact Mass: 1090.555989
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 : 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 (CH2) | 39.9 |
| 2 (CH2) | 26.9 |
| 3 (CH) | 92.1 |
| 4 (C) | 45.5 |
| 5 (CH) | 57.5 |
| 6 (CH2) | 20.1 |
| 7 (CH2) | 34.4 |
| 8 (C) | 40.8 |
| 9 (CH) | 48.9 |
| 10 (C) | 37.6 |
| 11 (CH2) | 24.5 |
| 12 (CH) | 124 |
| 13 (C) | 144.8 |
| 14 (C) | 43.5 |
| 15 (CH2) | 26.6 |
| 16 (CH2) | 30.1 |
| 17 (C) | 38.7 |
| 18 (CH) | 46.1 |
| 19 (CH2) | 42.1 |
| 20 (C) | 36 |
| 21 (CH2) | 37.1 |
| 22 (CH) | 77 |
| 23 (CH3) | 22.8 |
| 24 (CH2) | 63.8 |
| 25 (CH3) | 16.2 |
| 26 (CH3) | 17.5 |
| 27 (CH3) | 25.1 |
| 28 (CH3) | 20 |
| 29 (CH2) | 80.1 |
| 30 (CH3) | 24.9 |
| 1' (CH) | 105.2 |
| 2' (CH) | 78.6 |
| 3' (CH) | 76.8 |
| 4' (CH) | 74 |
| 5' (CH) | 77 |
| 6' (C) | 176 |
| 1'' (CH) | 102.9 |
| 2'' (CH) | 79.1 |
| 3'' (CH) | 78.4 |
| 4'' (CH) | 71 |
| 5'' (CH2) | 66.5 |
| 1''' (CH) | 102 |
| 2''' (CH) | 72.2 |
| 3''' (CH) | 72 |
| 4''' (CH) | 74 |
| 5''' (CH) | 69 |
| 6''' (CH3) | 18 |
| 1'''' (CH) | 104.8 |
| 2'''' (CH) | 75.1 |
| 3'''' (CH) | 78.1 |
| 4'''' (CH) | 70.6 |
| 5'''' (CH) | 77.9 |
| 6'''' (CH2) | 62.6 |
