Spektraris NMR
SchefSursoside D
Common Name: SchefSursoside D
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C48H76O19/c1-20-10-15-48(17-16-45(5)23(29(48)21(20)2)8-9-26-44(4)13-12-28(50)47(7,42(59)60)27(44)11-14-46(26,45)6)43(61)67-41-36(57)33(54)31(52)25(65-41)19-62-39-37(58)34(55)38(24(18-49)64-39)66-40-35(56)32(53)30(51)22(3)63-40/h8,20-22,24-41,49-58H,9-19H2,1-7H3,(H,59,60)/t20-,21+,22+,24-,25-,26-,27-,28-,29+,30+,31-,32-,33+,34-,35-,36-,37-,38-,39-,40+,41+,44-,45-,46-,47+,48+/m1/s1
InChIKey: InChIKey=JHJCKCJXKSJEBD-SEZZLRRHSA-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) | 32.9 |
| 2 (CH2) | 26 |
| 3 (CH) | 72.9 |
| 4 (C) | 51.8 |
| 5 (CH) | 44.7 |
| 6 (CH2) | 21.8 |
| 7 (CH2) | 33.4 |
| 8 (C) | 40.7 |
| 9 (CH) | 48.2 |
| 10 (C) | 37.2 |
| 11 (CH2) | 23.6 |
| 12 (CH) | 126 |
| 13 (C) | 138.6 |
| 14 (C) | 42.7 |
| 15 (CH2) | 28.7 |
| 16 (CH2) | 24.6 |
| 17 (C) | 48.4 |
| 18 (CH) | 53.3 |
| 19 (CH) | 39.3 |
| 20 (CH) | 39.1 |
| 21 (CH2) | 30.8 |
| 22 (CH2) | 36.8 |
| 23 (C) | 179.6 |
| 24 (CH3) | 18.2 |
| 25 (CH3) | 16.2 |
| 26 (CH3) | 18 |
| 27 (CH3) | 23.6 |
| 28 (C) | 176.3 |
| 29 (CH3) | 17.3 |
| 30 (CH3) | 21.2 |
| 1' (CH) | 95.6 |
| 2' (CH) | 73.7 |
| 3' (CH) | 77.9 |
| 4' (CH) | 71 |
| 5' (CH) | 77.1 |
| 6' (CH2) | 69.4 |
| 1'' (CH) | 105 |
| 2'' (CH) | 75.3 |
| 3'' (CH) | 76.5 |
| 4'' (CH) | 78.7 |
| 5'' (CH) | 78.2 |
| 6'' (CH2) | 61.3 |
| 1''' (CH) | 102.7 |
| 2''' (CH) | 72.5 |
| 3''' (CH) | 72.8 |
| 4''' (CH) | 74 |
| 5''' (CH) | 70.3 |
| 6''' (CH3) | 18.5 |
