Spektraris NMR
SnatzkeinD
Common Name: SnatzkeinD
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C48H80O19/c1-43(2)26-11-14-47(7)27(45(26,5)13-12-28(43)65-41-38(35(57)32(54)25(20-51)64-41)66-39-36(58)33(55)30(52)23(18-49)62-39)9-8-22-29-21(44(3,4)61)10-15-48(29,17-16-46(22,47)6)42(60)67-40-37(59)34(56)31(53)24(19-50)63-40/h21-41,49-59,61H,8-20H2,1-7H3/t21-,22-,23-,24-,25-,26+,27-,28+,29-,30-,31-,32-,33+,34+,35+,36-,37-,38-,39+,40+,41+,45+,46-,47-,48+/m1/s1
InChIKey: InChIKey=CCBYCBXQBUVXFT-GISCBTQVSA-N
Formula: C48H80O19
Molecular Weight: 961.139277
Exact Mass: 960.52938
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Elgamal, M.H.A., Soliman, H.S.M., Elmunajjed, D.T., Toth, G., Simon, A., Duddeck, H. Phytochemistry (1998) 49, 189-93
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 (CH2) | 39 |
| 2 (CH2) | 26.6 |
| 3 (CH) | 89 |
| 4 (C) | 39.5 |
| 5 (CH) | 55.7 |
| 6 (CH2) | 18.3 |
| 7 (CH2) | 34.9 |
| 8 (C) | 41.6 |
| 9 (CH) | 50.9 |
| 10 (C) | 36.9 |
| 11 (CH2) | 21.8 |
| 12 (CH2) | 29.6 |
| 13 (CH) | 38.6 |
| 14 (C) | 43.5 |
| 15 (CH2) | 30.5 |
| 16 (CH2) | 32.4 |
| 17 (C) | 59.5 |
| 18 (CH) | 49.2 |
| 19 (CH) | 49.8 |
| 20 (C) | 72.1 |
| 21 (CH2) | 29 |
| 22 (CH2) | 37 |
| 23 (CH3) | 27.9 |
| 24 (CH3) | 16.5 |
| 25 (CH3) | 16.3 |
| 26 (CH3) | 16.7 |
| 27 (CH3) | 15.2 |
| 28 (C) | 175.2 |
| 29 (CH3) | 26.9 |
| 30 (CH3) | 31.5 |
| 1' (CH) | 95.2 |
| 2' (CH) | 74.1 |
| 3' (CH) | 78.8 |
| 4' (CH) | 71 |
| 5' (CH) | 79.2 |
| 6' (CH2) | 62.6 |
| 1'' (CH) | 104.9 |
| 2'' (CH) | 83.2 |
| 3'' (CH) | 77.9 |
| 4'' (CH) | 71.5 |
| 5'' (CH) | 78.2 |
| 6'' (CH2) | 62.7 |
| 1''' (CH) | 105.8 |
| 2''' (CH) | 76.7 |
| 3''' (CH) | 77.8 |
| 4''' (CH) | 71.5 |
| 5''' (CH) | 78.1 |
| 6''' (CH2) | 62.1 |
