Spektraris NMR
Rhusemialin C
Common Name: Rhusemialin C
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C48H54O19/c1-58-32-15-24(7-11-30(32)51)9-13-38(53)64-23-37-45(66-39(54)14-10-25-8-12-31(52)33(16-25)59-2)43(56)44(57)48(65-37)67-46-36(62-5)20-26-17-28(21-49)29(22-50)40(41(26)47(46)63-6)27-18-34(60-3)42(55)35(19-27)61-4/h7-16,18-20,28-29,37,40,43-45,48-52,55-57H,17,21-23H2,1-6H3/b13-9+,14-10+/t28-,29-,37+,40+,43+,44+,45+,48-/m0/s1
InChIKey: InChIKey=MKRYDBNUNQEYOE-LHGWTQRTSA-N
Formula: C48H54O19
Molecular Weight: 934.932817
Exact Mass: 934.32593
NMR Solvent: CD3COCD3
MHz:
Calibration:
NMR references: 13C - Ouyang, M.A., Wein, Y.S., Su, R.K., Kuo, Y.H. Chem Pharm Bull (2007) 55, 804-7
Species:
Notes: Family : Lignans, Type : Lignans, Group : Cyclolignans; 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 (C) | 135.7 |
| 2 (C) | 126.8 |
| 3 (C) | 152.4 |
| 4 (C) | 138.1 |
| 5 (C) | 152.4 |
| 6 (CH) | 108.6 |
| 7 (CH2) | 34.1 |
| 8 (CH) | 40.7 |
| 9 (CH2) | 66.2 |
| 1' (C) | 134.7 |
| 2' (CH) | 107 |
| 3' (C) | 148.2 |
| 4' (C) | 138.8 |
| 5' (C) | 148.2 |
| 6' (CH) | 107 |
| 7' (CH) | 42.6 |
| 8' (CH) | 48.9 |
| 9' (CH2) | 63.5 |
| 1'' (CH) | 104.5 |
| 2'' (CH) | 75.8 |
| 3'' (CH) | 75.1 |
| 4'' (CH) | 72.2 |
| 5'' (CH) | 73 |
| 6'' (CH2) | 63.7 |
| 1''' (C) | 127.1 |
| 2''' (CH) | 111.1 |
| 3''' (C) | 148.5 |
| 4''' (C) | 150 |
| 5''' (CH) | 115.9 |
| 6''' (CH) | 124 |
| 7''' (CH) | 146.3 |
| 8''' (CH) | 115.2 |
| 9''' (C) | 166.7 |
| 1'''' (C) | 127.1 |
| 2'''' (CH) | 111 |
| 3'''' (C) | 148.5 |
| 4'''' (C) | 149.9 |
| 5'''' (CH) | 115.9 |
| 6'''' (CH) | 123.9 |
| 7'''' (CH) | 145.8 |
| 8'''' (CH) | 115.2 |
| 9'''' (C) | 166.8 |
| 3a (CH3) | 60.9 |
| 5a (CH3) | 56.6 |
| 3'a (CH3) | 56.8 |
| 5'a (CH3) | 56.8 |
| 3'''a (CH3) | 56.3 |
| 3''''a (CH3) | 56.3 |
