Spektraris NMR
Schefirsoside C
Common Name: Schefirsoside C
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C53H86O22/c1-22-10-15-53(48(67)75-47-41(65)37(61)35(59)28(72-47)20-69-44-42(66)38(62)43(27(18-54)71-44)74-46-40(64)36(60)33(57)24(3)70-46)17-16-51(6)25(32(53)23(22)2)8-9-30-49(4)13-12-31(73-45-39(63)34(58)26(56)19-68-45)50(5,21-55)29(49)11-14-52(30,51)7/h8,22-24,26-47,54-66H,9-21H2,1-7H3/t22-,23+,24+,26-,27-,28-,29-,30-,31+,32+,33+,34-,35-,36-,37+,38-,39+,40-,41-,42-,43-,44-,45+,46+,47+,49+,50+,51-,52-,53+/m1/s1
InChIKey: InChIKey=FDSRWPZECMMOFD-GTKZPTRQSA-N
Formula: C53H86O22
Molecular Weight: 1075.238816
Exact Mass: 1074.561074
NMR Solvent: C5D5N
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) | 39 |
| 2 (CH2) | 26.2 |
| 3 (CH) | 82 |
| 4 (C) | 43.5 |
| 5 (CH) | 47.6 |
| 6 (CH2) | 18.2 |
| 7 (CH2) | 33.2 |
| 8 (C) | 40.2 |
| 9 (CH) | 48.1 |
| 10 (C) | 36.9 |
| 11 (CH2) | 23.8 |
| 12 (CH) | 126.1 |
| 13 (C) | 138.5 |
| 14 (C) | 42.5 |
| 15 (CH2) | 28.8 |
| 16 (CH2) | 24.6 |
| 17 (C) | 48.4 |
| 18 (CH) | 53.3 |
| 19 (CH) | 39.4 |
| 20 (CH) | 39.1 |
| 21 (CH2) | 30.8 |
| 22 (CH2) | 36.9 |
| 23 (CH2) | 64.5 |
| 24 (CH3) | 13.7 |
| 25 (CH3) | 16.4 |
| 26 (CH3) | 17.8 |
| 27 (CH3) | 23.8 |
| 28 (C) | 176.3 |
| 29 (CH3) | 17.4 |
| 30 (CH3) | 21.3 |
| 1' (CH) | 95.6 |
| 2' (CH) | 74 |
| 3' (CH) | 78 |
| 4' (CH) | 71 |
| 5' (CH) | 77.2 |
| 6' (CH2) | 69.5 |
| 1'' (CH) | 105 |
| 2'' (CH) | 75.4 |
| 3'' (CH) | 76.6 |
| 4'' (CH) | 78.8 |
| 5'' (CH) | 78.3 |
| 6'' (CH2) | 61.4 |
| 1''' (CH) | 102.1 |
| 2''' (CH) | 72.6 |
| 3''' (CH) | 72.8 |
| 4''' (CH) | 73.8 |
| 5''' (CH) | 70.3 |
| 6''' (CH3) | 18.5 |
| 1'''' (CH) | 106.1 |
| 2'''' (CH) | 73.1 |
| 3'''' (CH) | 74.6 |
| 4'''' (CH) | 69.6 |
| 5'''' (CH2) | 67 |
