Spektraris NMR
Spinoside D1
Common Name: Spinoside D1
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C48H76O19/c1-21-29(50)32(53)35(56)38(64-21)62-19-24-30(51)33(54)36(57)39(65-24)63-20-25-31(52)34(55)37(58)40(66-25)67-42(61)48-16-14-44(4,41(59)60)18-23(48)22-8-9-27-45(5)12-11-28(49)43(2,3)26(45)10-13-47(27,7)46(22,6)15-17-48/h8,21,23-40,49-58H,9-20H2,1-7H3,(H,59,60)/t21-,23-,24+,25-,26-,27+,28+,29-,30+,31+,32+,33-,34-,35+,36+,37+,38+,39+,40-,44+,45-,46-,47+,48-/m0/s1
InChIKey: InChIKey=BERQGFHNQROSND-OIGRMBCXSA-N
Formula: C48H76O19
Molecular Weight: 957.107514
Exact Mass: 956.49808
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Miyakoshi, M., Ida, Y., Isoda, S., Shoji, J. Phytochemistry (1993) 33, 891-5
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) | 33.6 |
| 2 (CH2) | 26.3 |
| 3 (CH) | 75.3 |
| 4 (C) | 37.8 |
| 5 (CH) | 49.3 |
| 6 (CH2) | 18.6 |
| 7 (CH2) | 33.1 |
| 8 (C) | 40.1 |
| 9 (CH) | 47.9 |
| 10 (C) | 37.5 |
| 11 (CH2) | 23.8 |
| 12 (CH) | 122.9 |
| 13 (C) | 143.6 |
| 14 (C) | 42.4 |
| 15 (CH2) | 28.2 |
| 16 (CH2) | 23.5 |
| 17 (C) | 47 |
| 18 (CH) | 40.8 |
| 19 (CH2) | 40.8 |
| 20 (C) | 42.2 |
| 21 (CH2) | 32.1 |
| 22 (CH2) | 29.2 |
| 23 (CH3) | 29.2 |
| 24 (CH3) | 22.7 |
| 25 (CH3) | 15.5 |
| 26 (CH3) | 17.6 |
| 27 (CH3) | 25.9 |
| 28 (C) | 176.3 |
| 29 (C) | 181 |
| 30 (CH3) | 20 |
| 1' (CH) | 95.7 |
| 2' (CH) | 73.8 |
| 3' (CH) | 78.3 |
| 4' (CH) | 70.7 |
| 5' (CH) | 77.1 |
| 6' (CH2) | 69.2 |
| 1'' (CH) | 104.8 |
| 2'' (CH) | 75.3 |
| 3'' (CH) | 76.5 |
| 4'' (CH) | 78.7 |
| 5'' (CH) | 78 |
| 6'' (CH2) | 61.3 |
| 1''' (CH) | 102.7 |
| 2''' (CH) | 72.5 |
| 3''' (CH) | 72.7 |
| 4''' (CH) | 73.9 |
| 5''' (CH) | 70.3 |
| 6''' (CH3) | 18.4 |
