Spektraris NMR
Scheffursoside B
Common Name: Scheffursoside B
Synonyms: Scheffursoside B
CAS Registry Number:
InChI: InChI=1S/C48H76O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,19-22,24-42,49,51-60H,9-18H2,1-7H3/t20-,21+,22+,24-,25-,26-,27-,28-,29+,30+,31-,32-,33+,34-,35-,36-,37-,38-,39+,40-,41+,42+,44+,45+,46-,47-,48+/m1/s1
InChIKey: InChIKey=RHTRIPCUQWIJPM-FGWHUCSPSA-N
Formula: C48H76O19
Molecular Weight: 957.107514
Exact Mass: 956.49808
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) | 47.9 |
| 2 (CH) | 68.1 |
| 3 (CH) | 78 |
| 4 (C) | 56.6 |
| 5 (CH) | 48 |
| 6 (CH2) | 20.6 |
| 7 (CH2) | 32.8 |
| 8 (C) | 40.2 |
| 9 (CH) | 48 |
| 10 (C) | 38.3 |
| 11 (CH2) | 23.8 |
| 12 (CH) | 125.7 |
| 13 (C) | 138.6 |
| 14 (C) | 42.6 |
| 15 (CH2) | 28.6 |
| 16 (CH2) | 24.6 |
| 17 (C) | 48.4 |
| 18 (CH) | 53.2 |
| 19 (CH) | 39.3 |
| 20 (CH) | 39 |
| 21 (CH2) | 30.8 |
| 22 (CH2) | 36.8 |
| 23 (CH) | 206.5 |
| 24 (CH3) | 10.7 |
| 25 (CH3) | 17.3 |
| 26 (CH3) | 17.4 |
| 27 (CH3) | 23.8 |
| 28 (C) | 176.3 |
| 29 (CH3) | 17.7 |
| 30 (CH3) | 21.3 |
| 1' (CH) | 95.6 |
| 2' (CH) | 74 |
| 3' (CH) | 77.1 |
| 4' (CH) | 71 |
| 5' (CH) | 77.2 |
| 6' (CH2) | 69.4 |
| 1'' (CH) | 105 |
| 2'' (CH) | 75.3 |
| 3'' (CH) | 76.5 |
| 4'' (CH) | 78.7 |
| 5'' (CH) | 78.3 |
| 6'' (CH2) | 61.4 |
| 1''' (CH) | 102.7 |
| 2''' (CH) | 72.6 |
| 3''' (CH) | 72.8 |
| 4''' (CH) | 73.8 |
| 5''' (CH) | 70.3 |
| 6''' (CH3) | 18.5 |
