Spektraris NMR
isochiisanoside.
Common Name: isochiisanoside.
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C48H76O20/c1-19(2)21-9-12-48(14-13-45(6)22(29(21)48)15-23(50)39-46(45,7)11-10-26-44(4,5)68-27(16-28(51)52)47(26,39)8)43(61)67-42-36(59)33(56)31(54)25(65-42)18-62-40-37(60)34(57)38(24(17-49)64-40)66-41-35(58)32(55)30(53)20(3)63-41/h20-27,29-42,49-50,53-60H,1,9-18H2,2-8H3,(H,51,52)/t20-,21-,22+,23+,24+,25+,26-,27+,29+,30-,31+,32+,33-,34+,35+,36+,37+,38+,39-,40+,41-,42-,45+,46+,47+,48-/m0/s1
InChIKey: InChIKey=DEXFQQWSJHKUIA-VELBUPAJSA-N
Formula: C48H76O20
Molecular Weight: 973.106919
Exact Mass: 972.492995
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Yoshizumi, K., Hirano, K., Ando, H., Hirai, Y., Ida, Y., Tsuji, T., Tanaka, T., Satouchi, K., Terao, J. J Agric Food Chem (2006) 54, 335-41
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Lupanes; 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 (CH) | 87.5 |
| 2 (CH2) | 38.9 |
| 3 (C) | 174.9 |
| 4 (C) | 79.1 |
| 5 (CH) | 56.1 |
| 6 (CH2) | 18.7 |
| 7 (CH2) | 35.4 |
| 8 (C) | 42.7 |
| 9 (CH) | 48.8 |
| 10 (C) | 47.2 |
| 11 (CH) | 67.6 |
| 12 (CH2) | 36.6 |
| 13 (CH) | 37.5 |
| 14 (C) | 42.7 |
| 15 (CH2) | 30.3 |
| 16 (CH2) | 32.2 |
| 17 (C) | 56.9 |
| 18 (CH) | 49.4 |
| 19 (CH) | 46.8 |
| 20 (C) | 150.4 |
| 21 (CH2) | 30.8 |
| 22 (CH2) | 36.9 |
| 23 (CH3) | 24.9 |
| 24 (CH3) | 32.8 |
| 25 (CH3) | 19.2 |
| 26 (CH3) | 17.8 |
| 27 (CH3) | 15.1 |
| 28 (C) | 175.5 |
| 29 (CH2) | 110.2 |
| 30 (CH3) | 19.4 |
| 1' (CH) | 95.2 |
| 2' (CH) | 73.9 |
| 3' (CH) | 78.1 |
| 4' (CH) | 70.8 |
| 5' (CH) | 77.1 |
| 6' (CH2) | 69.3 |
| 1'' (CH) | 105 |
| 2'' (CH) | 75.2 |
| 3'' (CH) | 76.4 |
| 4'' (CH) | 78.6 |
| 5'' (CH) | 78 |
| 6'' (CH2) | 61.2 |
| 1''' (CH) | 102.6 |
| 2''' (CH) | 72.5 |
| 3''' (CH) | 72.7 |
| 4''' (CH) | 74 |
| 5''' (CH) | 70.2 |
| 6''' (CH3) | 18.5 |
