Spektraris NMR
Spinoside C4
Common Name: Spinoside C4
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C48H78O19/c1-22-30(53)32(55)35(58)40(63-22)66-38-25(18-49)64-39(37(60)34(38)57)62-19-26-31(54)33(56)36(59)41(65-26)67-42(61)48-15-13-43(2,20-50)17-24(48)23-7-8-28-44(3)11-10-29(52)45(4,21-51)27(44)9-12-47(28,6)46(23,5)14-16-48/h7,22,24-41,49-60H,8-21H2,1-6H3/t22-,24-,25+,26+,27+,28+,29+,30-,31+,32+,33-,34+,35+,36+,37+,38+,39+,40-,41-,43+,44-,45-,46+,47+,48-/m0/s1
InChIKey: InChIKey=RQRYZGLUHFCIEV-YUZTZWDESA-N
Formula: C48H78O19
Molecular Weight: 959.123395
Exact Mass: 958.51373
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Miyakoshi, M., Isoda, S., Sato, H., Hirai, Y., Shoji, J., Ida, Y. Phytochemistry (1997) 46, 1255-9
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) | 32.8 |
| 2 (CH2) | 26.5 |
| 3 (CH) | 75.6 |
| 4 (C) | 40.8 |
| 5 (CH) | 43.8 |
| 6 (CH2) | 18.5 |
| 7 (CH2) | 32.9 |
| 8 (C) | 40.1 |
| 9 (CH) | 48.2 |
| 10 (C) | 37.4 |
| 11 (CH2) | 24 |
| 12 (CH) | 123.1 |
| 13 (C) | 144.4 |
| 14 (C) | 42.3 |
| 15 (CH2) | 28.4 |
| 16 (CH2) | 23.5 |
| 17 (C) | 47.6 |
| 18 (CH) | 41.2 |
| 19 (CH2) | 41.1 |
| 20 (C) | 36.4 |
| 21 (CH2) | 28.9 |
| 22 (CH2) | 32.1 |
| 23 (CH2) | 71.3 |
| 24 (CH3) | 18.3 |
| 25 (CH3) | 16.1 |
| 26 (CH3) | 17.7 |
| 27 (CH3) | 26.2 |
| 28 (C) | 176.8 |
| 29 (CH2) | 73.8 |
| 30 (CH3) | 19.8 |
| 1' (CH) | 95.7 |
| 2' (CH) | 74 |
| 3' (CH) | 78.7 |
| 4' (CH) | 70.7 |
| 5' (CH) | 78 |
| 6' (CH2) | 69.2 |
| 1'' (CH) | 104.8 |
| 2'' (CH) | 75.4 |
| 3'' (CH) | 76.5 |
| 4'' (CH) | 78.2 |
| 5'' (CH) | 77.2 |
| 6'' (CH2) | 61.3 |
| 1''' (CH) | 102.7 |
| 2''' (CH) | 72.6 |
| 3''' (CH) | 72.7 |
| 4''' (CH) | 73.8 |
| 5''' (CH) | 70.4 |
| 6''' (CH3) | 18.6 |
