Spektraris NMR
Schefirsoside E
Common Name: Schefirsoside E
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C66H106O33/c1-23-11-16-66(61(87)99-58-48(83)41(76)38(73)30(93-58)22-88-55-49(84)45(80)50(29(21-69)92-55)95-56-46(81)39(74)35(70)25(3)89-56)18-17-64(7)26(34(66)24(23)2)9-10-32-63(6)14-13-33(62(4,5)31(63)12-15-65(32,64)8)94-60-53(44(79)43(78)51(96-60)54(85)86)98-59-52(42(77)37(72)28(20-68)91-59)97-57-47(82)40(75)36(71)27(19-67)90-57/h9,23-25,27-53,55-60,67-84H,10-22H2,1-8H3,(H,85,86)/t23-,24+,25+,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-,53-,55-,56+,57+,58+,59+,60-,63+,64-,65-,66+/m1/s1
InChIKey: InChIKey=NLIWGNYNSMLCGV-BQORCMOUSA-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 : Ursanes; 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) | 38.8 |
| 2 (CH2) | 26.1 |
| 3 (CH) | 90.6 |
| 4 (C) | 39.4 |
| 5 (CH) | 55.7 |
| 6 (CH2) | 18.3 |
| 7 (CH2) | 33.1 |
| 8 (C) | 39.8 |
| 9 (CH) | 47.7 |
| 10 (C) | 36.5 |
| 11 (CH2) | 23.5 |
| 12 (CH) | 126.1 |
| 13 (C) | 138.1 |
| 14 (C) | 42.3 |
| 15 (CH2) | 28.5 |
| 16 (CH2) | 24.4 |
| 17 (C) | 48.5 |
| 18 (CH) | 53 |
| 19 (CH) | 39.2 |
| 20 (CH) | 39.4 |
| 21 (CH2) | 30.5 |
| 22 (CH2) | 36.6 |
| 23 (CH3) | 27.9 |
| 24 (CH3) | 16.6 |
| 25 (CH3) | 15.5 |
| 26 (CH3) | 17.4 |
| 27 (CH3) | 23.6 |
| 28 (C) | 176 |
| 29 (CH3) | 17.2 |
| 30 (CH3) | 21.2 |
| 1' (CH) | 95.1 |
| 2' (CH) | 74.4 |
| 3' (CH) | 77.2 |
| 4' (CH) | 70.1 |
| 5' (CH) | 77.1 |
| 6' (CH2) | 69 |
| 1'' (CH) | 105 |
| 2'' (CH) | 73.9 |
| 3'' (CH) | 76.6 |
| 4'' (CH) | 78.2 |
| 5'' (CH) | 77.8 |
| 6'' (CH2) | 60.9 |
| 1''' (CH) | 101.9 |
| 2''' (CH) | 71.5 |
| 3''' (CH) | 72.1 |
| 4''' (CH) | 72.9 |
| 5''' (CH) | 70 |
| 6''' (CH3) | 17.8 |
| 1'''' (CH) | 103.8 |
| 2'''' (CH) | 82 |
| 3'''' (CH) | 76.1 |
| 4'''' (CH) | 71.5 |
| 5'''' (CH) | 75.6 |
| 6'''' (C) | 177.2 |
| 1''''' (CH) | 103.3 |
| 2''''' (CH) | 82.3 |
| 3''''' (CH) | 75.3 |
| 4''''' (CH) | 68.7 |
| 5''''' (CH) | 76 |
| 6''''' (CH2) | 61.6 |
| 1'''''' (CH) | 104 |
| 2'''''' (CH) | 75.6 |
| 3'''''' (CH) | 71 |
| 4'''''' (CH) | 69.9 |
| 5'''''' (CH) | 77 |
| 6'''''' (CH2) | 61.5 |
