Spektraris NMR
Spinoside D3
Common Name: Spinoside D3
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C48H76O20/c1-21-29(51)32(54)35(57)38(65-21)63-18-24-30(52)33(55)36(58)39(66-24)64-19-25-31(53)34(56)37(59)40(67-25)68-42(62)48-15-13-43(2,41(60)61)17-23(48)22-7-8-27-44(3)11-10-28(50)45(4,20-49)26(44)9-12-47(27,6)46(22,5)14-16-48/h7,21,23-40,49-59H,8-20H2,1-6H3,(H,60,61)/t21-,23-,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35+,36+,37+,38+,39+,40-,43+,44-,45-,46-,47+,48-/m0/s1
InChIKey: InChIKey=JLPGOJYSBUUDMG-INWUWSBLSA-N
Formula: C48H76O20
Molecular Weight: 973.106919
Exact Mass: 972.492995
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) | 33.4 |
| 2 (CH2) | 26.5 |
| 3 (CH) | 75.6 |
| 4 (C) | 43.6 |
| 5 (CH) | 40.6 |
| 6 (CH2) | 18.4 |
| 7 (CH2) | 32.8 |
| 8 (C) | 40 |
| 9 (CH) | 48 |
| 10 (C) | 37.3 |
| 11 (CH2) | 23.8 |
| 12 (CH) | 123 |
| 13 (C) | 143.6 |
| 14 (C) | 42.3 |
| 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) | 31.7 |
| 22 (CH2) | 29.1 |
| 23 (CH2) | 71.2 |
| 24 (CH3) | 18.2 |
| 25 (CH3) | 15.9 |
| 26 (CH3) | 17.6 |
| 27 (CH3) | 26 |
| 28 (C) | 176.3 |
| 29 (C) | 180.8 |
| 30 (CH3) | 20 |
| 1' (CH) | 95.6 |
| 2' (CH) | 73.9 |
| 3' (CH) | 78.1 |
| 4' (CH) | 70.8 |
| 5' (CH) | 77.1 |
| 6' (CH2) | 69.2 |
| 1'' (CH) | 104.9 |
| 2'' (CH) | 75.3 |
| 3'' (CH) | 76.4 |
| 4'' (CH) | 78.7 |
| 5'' (CH) | 78.1 |
| 6'' (CH2) | 61.2 |
| 1''' (CH) | 102.6 |
| 2''' (CH) | 72.5 |
| 3''' (CH) | 72.7 |
| 4''' (CH) | 73.8 |
| 5''' (CH) | 70.2 |
| 6''' (CH3) | 18.5 |
