Spektraris NMR
Scheffoleoside E
Common Name: Scheffoleoside E
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C66H106O33/c1-24-34(70)38(74)45(81)55(89-24)95-49-29(22-69)92-54(48(84)44(49)80)88-23-30-37(73)40(76)47(83)57(93-30)99-60(87)66-17-15-61(2,3)19-26(66)25-9-10-32-63(6)13-12-33(62(4,5)31(63)11-14-65(32,8)64(25,7)16-18-66)94-59-52(43(79)42(78)50(96-59)53(85)86)98-58-51(41(77)36(72)28(21-68)91-58)97-56-46(82)39(75)35(71)27(20-67)90-56/h9,24,26-52,54-59,67-84H,10-23H2,1-8H3,(H,85,86)/t24-,26-,27+,28+,29+,30+,31-,32+,33-,34-,35+,36-,37+,38+,39-,40-,41-,42-,43-,44+,45+,46+,47+,48+,49+,50-,51+,52+,54+,55-,56-,57-,58-,59+,63-,64+,65+,66-/m0/s1
InChIKey: InChIKey=DDDMOKRUFAPSQY-HRIIJUAJSA-N
Formula: C66H106O33
Molecular Weight: 1427.530652
Exact Mass: 1426.661636
NMR Solvent: P+W
MHz:
Calibration:
NMR references: 13C - Maeda, C., Ohtani, K., Kasai, R., Yamasaki, K., Duc, N.M., Nham, N.T., Nguyen, K.Q.C. Phytochemistry (1994) 37, 1131-7
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) | 38.7 |
| 2 (CH2) | 26.2 |
| 3 (CH) | 90.1 |
| 4 (C) | 39.5 |
| 5 (C) | 55.8 |
| 6 (CH2) | 18.4 |
| 7 (CH2) | 33.1 |
| 8 (C) | 39.7 |
| 9 (C) | 47.8 |
| 10 (C) | 36.8 |
| 11 (CH2) | 23.3 |
| 12 (CH) | 122.9 |
| 13 (C) | 144 |
| 14 (C) | 42 |
| 15 (CH2) | 28.2 |
| 16 (CH2) | 23.7 |
| 17 (C) | 47 |
| 18 (CH) | 41.6 |
| 19 (CH2) | 46.2 |
| 20 (C) | 30.6 |
| 21 (CH2) | 33.9 |
| 22 (CH2) | 32.4 |
| 23 (CH3) | 28.1 |
| 24 (CH3) | 16.8 |
| 25 (CH3) | 15.5 |
| 26 (CH3) | 17.4 |
| 27 (CH3) | 26 |
| 28 (C) | 175.8 |
| 29 (CH3) | 33.1 |
| 30 (CH3) | 23.6 |
| 1' (CH) | 95.4 |
| 2' (CH) | 74.4 |
| 3' (CH) | 77.9 |
| 4' (CH) | 70.4 |
| 5' (CH) | 77.1 |
| 6' (CH2) | 69 |
| 1'' (CH) | 105.9 |
| 2'' (CH) | 74.8 |
| 3'' (CH) | 76.6 |
| 4'' (CH) | 78.5 |
| 5'' (CH) | 78.4 |
| 6'' (CH2) | 61 |
| 1''' (CH) | 102.4 |
| 2''' (CH) | 72.1 |
| 3''' (CH) | 72.3 |
| 4''' (CH) | 73.4 |
| 5''' (CH) | 70.2 |
| 6''' (CH3) | 18.2 |
| 1'''' (CH) | 104.2 |
| 2'''' (CH) | 82.9 |
| 3'''' (CH) | 76.3 |
| 4'''' (CH) | 72.3 |
| 5'''' (CH) | 75.9 |
| 6'''' (C) | 176.9 |
| 1''''' (CH) | 103.9 |
| 2''''' (CH) | 83.4 |
| 3''''' (CH) | 76.1 |
| 4''''' (CH) | 68.8 |
| 5''''' (CH) | 76.2 |
| 6''''' (CH2) | 61.7 |
| 1'''''' (CH) | 104.4 |
| 2'''''' (CH) | 76.2 |
| 3'''''' (CH) | 77.5 |
| 4'''''' (CH) | 70.4 |
| 5'''''' (CH) | 77.6 |
| 6'''''' (CH2) | 61.6 |
