Spektraris NMR
SCHEMBL7375882
Common Name: SCHEMBL7375882
Synonyms: SCHEMBL7375882
CAS Registry Number:
InChI: InChI=1S/C58H84O21/c1-28(2)37-18-23-58(53(67)79-52-50(75-36(10)66)48(73-34(8)64)46(71-32(6)62)40(77-52)27-69-30(4)60)25-24-56(14)38(44(37)58)16-17-42-55(13)21-20-43(54(11,12)41(55)19-22-57(42,56)15)78-51-49(74-35(9)65)47(72-33(7)63)45(70-31(5)61)39(76-51)26-68-29(3)59/h37-52H,1,16-27H2,2-15H3/t37-,38+,39+,40+,41-,42+,43-,44+,45+,46+,47-,48-,49+,50+,51-,52-,55-,56+,57+,58-/m0/s1
InChIKey: InChIKey=NFHYITHEZFSZEO-YQAGAXSLSA-N
Formula: C58H84O21
Molecular Weight: 1117.277209
Exact Mass: 1116.55051
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Samoshina, N.F., Denisenko, M.V., Denisenko, V.A., Uvarova, N.I. Chem Nat Compd (2003) 39, 575-82
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Lupanes; 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 |
| 2 (CH2) | 25.9 |
| 3 (CH) | 90.7 |
| 4 (C) | 39.2 |
| 5 (CH) | 56 |
| 6 (CH2) | 18.5 |
| 7 (CH2) | 34.8 |
| 8 (C) | 41 |
| 9 (CH) | 50.9 |
| 10 (C) | 37.2 |
| 11 (CH2) | 21.2 |
| 12 (CH2) | 26.1 |
| 13 (CH) | 38.5 |
| 14 (C) | 42.7 |
| 15 (CH2) | 30.7 |
| 16 (CH2) | 32 |
| 17 (C) | 57 |
| 18 (CH) | 46.9 |
| 19 (CH) | 49.6 |
| 20 (C) | 150.1 |
| 21 (CH2) | 29.9 |
| 22 (CH2) | 36.7 |
| 23 (CH3) | 27.8 |
| 24 (CH3) | 16.2 |
| 25 (CH3) | 16.2 |
| 26 (CH3) | 16.2 |
| 27 (CH3) | 14.8 |
| 28 (C) | 174 |
| 29 (CH2) | 109.7 |
| 30 (CH3) | 19.6 |
| 1' (CH) | 102.9 |
| 2' (CH) | 72.1 |
| 3' (CH) | 71.8 |
| 4' (CH) | 69.3 |
| 5' (CH) | 73.2 |
| 6' (CH2) | 62.6 |
| 1'' (CH) | 91.3 |
| 2'' (CH) | 70.3 |
| 3'' (CH) | 72.8 |
| 4'' (CH) | 68.5 |
| 5'' (CH) | 73.2 |
| 6'' (CH2) | 61.9 |
| 2'a (C) | 170.2 |
| 2'b (CH3) | 20.7 |
| 3'a (C) | 170.2 |
| 3'b (CH3) | 20.7 |
| 4'a (C) | 169.8 |
| 4'b (CH3) | 20.6 |
| 6'a (C) | 169.8 |
| 6'b (CH3) | 20.6 |
| 2''a (C) | 169.1 |
| 2''b (CH3) | 20.6 |
| 3''a (C) | 169.1 |
| 3''b (CH3) | 20.6 |
| 4''a (C) | 168.7 |
| 4''b (CH3) | 20.6 |
| 6''a (C) | 168.7 |
| 6''b (CH3) | 20.6 |
