Spektraris NMR
chiisanoside
Common Name: chiisanoside
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C48H74O19/c1-19(2)22-9-12-48(14-13-45(6)24(30(22)48)15-25-40-46(45,7)11-10-23(20(3)4)47(40,8)28(50)16-29(51)63-25)44(60)67-43-37(58)34(55)32(53)27(65-43)18-61-41-38(59)35(56)39(26(17-49)64-41)66-42-36(57)33(54)31(52)21(5)62-42/h21-28,30-43,49-50,52-59H,1,3,9-18H2,2,4-8H3/t21-,22-,23-,24+,25+,26+,27+,28-,30+,31-,32+,33+,34-,35+,36+,37+,38+,39+,40-,41+,42-,43-,45+,46+,47+,48-/m0/s1
InChIKey: InChIKey=JVLBOZIUMGNKQW-AVMYOVSTSA-N
Formula: C48H74O19
Molecular Weight: 955.091632
Exact Mass: 954.48243
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) | 70.4 |
| 2 (CH2) | 38.7 |
| 3 (C) | 173 |
| 4 (C) | 147.7 |
| 5 (CH) | 49.6 |
| 6 (CH2) | 25.1 |
| 7 (CH2) | 32.2 |
| 8 (C) | 41.6 |
| 9 (CH) | 44 |
| 10 (C) | 44.1 |
| 11 (CH) | 75.2 |
| 12 (CH2) | 33.4 |
| 13 (CH) | 35.2 |
| 14 (C) | 42.1 |
| 15 (CH2) | 29.5 |
| 16 (CH2) | 32.1 |
| 17 (C) | 56.7 |
| 18 (CH) | 49.5 |
| 19 (CH) | 47.6 |
| 20 (C) | 150.1 |
| 21 (CH2) | 30.7 |
| 22 (CH2) | 36.7 |
| 23 (CH2) | 113.9 |
| 24 (CH3) | 23.5 |
| 25 (CH3) | 19.1 |
| 26 (CH3) | 17.9 |
| 27 (CH3) | 13.7 |
| 28 (C) | 175 |
| 29 (CH2) | 110.7 |
| 30 (CH3) | 18.8 |
| 1' (CH) | 95.3 |
| 2' (CH) | 73.9 |
| 3' (CH) | 78.2 |
| 4' (CH) | 70.7 |
| 5' (CH) | 77.1 |
| 6' (CH2) | 69.3 |
| 1'' (CH) | 105.1 |
| 2'' (CH) | 75.2 |
| 3'' (CH) | 76.4 |
| 4'' (CH) | 78.7 |
| 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 |
