Spektraris NMR
SCHEMBL7380019
Common Name: SCHEMBL7380019
Synonyms: SCHEMBL7380019
CAS Registry Number:
InChI: InChI=1S/C44H66O12/c1-23(2)28-14-19-44(39(50)56-38-37(54-27(6)48)36(53-26(5)47)35(52-25(4)46)30(55-38)22-51-24(3)45)21-20-42(10)29(34(28)44)12-13-32-41(9)17-16-33(49)40(7,8)31(41)15-18-43(32,42)11/h28-38,49H,1,12-22H2,2-11H3/t28-,29+,30+,31-,32+,33-,34+,35+,36-,37+,38-,41-,42+,43+,44-/m0/s1
InChIKey: InChIKey=BLHFTTIPQRRXJP-LKOYHKRESA-N
Formula: C44H66O12
Molecular Weight: 786.989328
Exact Mass: 786.455428
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) | 27.7 |
| 3 (CH) | 79 |
| 4 (C) | 39 |
| 5 (CH) | 55.6 |
| 6 (CH2) | 18.5 |
| 7 (CH2) | 34.7 |
| 8 (C) | 41 |
| 9 (CH) | 50.8 |
| 10 (C) | 37.5 |
| 11 (CH2) | 21.2 |
| 12 (CH2) | 25.8 |
| 13 (CH) | 38.5 |
| 14 (C) | 42.6 |
| 15 (CH2) | 30.7 |
| 16 (CH2) | 32 |
| 17 (C) | 57 |
| 18 (CH) | 46.9 |
| 19 (CH) | 49.5 |
| 20 (C) | 150.1 |
| 21 (CH2) | 29.9 |
| 22 (CH2) | 36.7 |
| 23 (CH3) | 28.2 |
| 24 (CH3) | 15.5 |
| 25 (CH3) | 16.2 |
| 26 (CH3) | 16.2 |
| 27 (CH3) | 14.9 |
| 28 (C) | 174 |
| 29 (CH2) | 109.7 |
| 30 (CH3) | 19.6 |
| 1' (CH) | 91.3 |
| 2' (CH) | 70.3 |
| 3' (CH) | 72.8 |
| 4' (CH) | 68.5 |
| 5' (CH) | 73.2 |
| 6' (CH2) | 61.8 |
| 2'a (C) | 170.2 |
| 2'b (CH3) | 20.6 |
| 3'a (C) | 169.8 |
| 3'b (CH3) | 20.6 |
| 4'a (C) | 169.1 |
| 4'b (CH3) | 20.6 |
| 6'a (C) | 168.7 |
| 6'b (CH3) | 20.6 |
