Spektraris NMR
sapimukoside I
Common Name: sapimukoside I
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C54H88O20/c1-23(2)19-26-20-27(46(65-10)69-26)28-13-17-54(9)30-11-12-33-51(5,6)34(15-16-52(33,7)29(30)14-18-53(28,54)8)71-50-45(44(38(60)32(21-55)70-50)73-48-41(63)39(61)35(57)24(3)67-48)74-49-42(64)43(36(58)25(4)68-49)72-47-40(62)37(59)31(56)22-66-47/h11,19,24-29,31-50,55-64H,12-18,20-22H2,1-10H3/t24-,25-,26-,27-,28-,29-,31-,32+,33-,34-,35-,36-,37-,38+,39-,40+,41+,42+,43+,44-,45+,46-,47-,48-,49-,50-,52+,53-,54+/m0/s1
InChIKey: InChIKey=TVDBDONOCYLDQG-RCMGNAOUSA-N
Formula: C54H88O20
Molecular Weight: 1057.266623
Exact Mass: 1056.586895
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Ni, W., Hua, Y., Liu, H.Y., Teng, R.W., Kong, Y.C., Hu, X.Y., Chen, C.X. Chem Pharm Bull (2006) 54, 1443-6
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Tirucallanes; 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) | 37.7 |
| 2 (CH2) | 27.3 |
| 3 (CH) | 89.3 |
| 4 (C) | 39.7 |
| 5 (CH) | 51.8 |
| 6 (CH2) | 24.3 |
| 7 (CH) | 118.5 |
| 8 (C) | 145.9 |
| 9 (CH) | 48.8 |
| 10 (C) | 34.9 |
| 11 (CH2) | 18.1 |
| 12 (CH2) | 32.8 |
| 13 (C) | 44.2 |
| 14 (C) | 51.5 |
| 15 (CH2) | 34.3 |
| 16 (CH2) | 28.1 |
| 17 (CH) | 49.2 |
| 18 (CH3) | 23 |
| 19 (CH3) | 13.4 |
| 20 (CH) | 48.9 |
| 21 (CH) | 107.2 |
| 22 (CH2) | 37.4 |
| 23 (CH) | 75.7 |
| 24 (CH) | 129.2 |
| 25 (C) | 133.5 |
| 26 (CH3) | 17.9 |
| 27 (CH3) | 25.8 |
| 28 (CH3) | 27.8 |
| 29 (CH3) | 16.3 |
| 30 (CH3) | 27.3 |
| 1' (CH) | 104.9 |
| 2' (CH) | 76.8 |
| 3' (CH) | 88.4 |
| 4' (CH) | 70.4 |
| 5' (CH) | 78 |
| 6' (CH2) | 62 |
| 1'' (CH) | 101.7 |
| 2'' (CH) | 71.7 |
| 3'' (CH) | 82.8 |
| 4'' (CH) | 73.1 |
| 5'' (CH) | 69.7 |
| 6'' (CH3) | 18.6 |
| 1''' (CH) | 107.2 |
| 2''' (CH) | 73.3 |
| 3''' (CH) | 74.6 |
| 4''' (CH) | 69.7 |
| 5''' (CH) | 67.3 |
| 6''' (CH3) | 103.9 |
| 1'''' (CH) | 72.5 |
| 2'''' (CH) | 70.9 |
| 3'''' (CH) | 73.6 |
| 4'''' (CH) | 69.7 |
| 5'''' (CH2) | 18.5 |
| 21a (CH3) | 54.9 |
