Spektraris NMR
11-deoxyisochiisanoside
Common Name: 11-deoxyisochiisanoside
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C48H76O19/c1-20(2)22-11-14-48(16-15-45(6)23(30(22)48)9-10-27-46(45,7)13-12-26-44(4,5)67-28(17-29(50)51)47(26,27)8)43(60)66-42-37(58)34(55)32(53)25(64-42)19-61-40-38(59)35(56)39(24(18-49)63-40)65-41-36(57)33(54)31(52)21(3)62-41/h21-28,30-42,49,52-59H,1,9-19H2,2-8H3,(H,50,51)/t21-,22-,23+,24+,25+,26-,27-,28+,30+,31-,32+,33+,34-,35+,36+,37+,38+,39+,40+,41-,42-,45+,46+,47-,48-/m0/s1
InChIKey: InChIKey=CNNOYZDJRLCNJD-WITSPHJOSA-N
Formula: C48H76O19
Molecular Weight: 957.107514
Exact Mass: 956.49808
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) | 85.4 |
| 2 (CH2) | 38.3 |
| 3 (C) | 174.5 |
| 4 (C) | 81 |
| 5 (CH) | 56.2 |
| 6 (CH2) | 18.8 |
| 7 (CH2) | 34.4 |
| 8 (C) | 41.6 |
| 9 (CH) | 42.6 |
| 10 (C) | 47.7 |
| 11 (CH2) | 23.7 |
| 12 (CH2) | 25.5 |
| 13 (CH) | 38.5 |
| 14 (C) | 43.2 |
| 15 (CH2) | 30.4 |
| 16 (CH2) | 32.3 |
| 17 (C) | 56.9 |
| 18 (CH) | 49.7 |
| 19 (CH) | 47.4 |
| 20 (C) | 150.8 |
| 21 (CH2) | 30.8 |
| 22 (CH2) | 36.9 |
| 23 (CH3) | 24.7 |
| 24 (CH3) | 32.7 |
| 25 (CH3) | 19.2 |
| 26 (CH3) | 17 |
| 27 (CH3) | 14.8 |
| 28 (C) | 174.9 |
| 29 (CH2) | 110.1 |
| 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) | 69.4 |
| 1'' (CH) | 105.1 |
| 2'' (CH) | 75.3 |
| 3'' (CH) | 76.4 |
| 4'' (CH) | 78.6 |
| 5'' (CH) | 78 |
| 6'' (CH2) | 61.2 |
| 1''' (CH) | 102.7 |
| 2''' (CH) | 72.5 |
| 3''' (CH) | 72.7 |
| 4''' (CH) | 74 |
| 5''' (CH) | 70.3 |
| 6''' (CH3) | 18.5 |
