Spektraris NMR
Sesquimarocanol B hexaacetate
Common Name: Sesquimarocanol B hexaacetate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C42H50O16/c1-24(43)52-21-33(16-30-10-13-35(55-27(4)46)38(18-30)49-7)34(22-53-25(2)44)17-31-11-14-37(39(19-31)50-8)58-41(23-54-26(3)45)42(57-29(6)48)32-12-15-36(56-28(5)47)40(20-32)51-9/h10-15,18-20,33-34,41-42H,16-17,21-23H2,1-9H3/t33-,34-,41+,42+/m0/s1
InChIKey: InChIKey=JFTGMLWWLKWQJF-LFHSECSMSA-N
Formula: C42H50O16
Molecular Weight: 810.838424
Exact Mass: 810.309886
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Barrero, A.F., Haidour, A., Dorado, M.M., Cuerva, J.M. Phytochemistry (1996) 41, 605-9
Species:
Notes: Family : Lignans, Type : Lignans, Group : Dibenzylbutanes; 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) | 134.85 |
| 2 (CH) | 113.06 |
| 3 (C) | 150.78 |
| 4 (C) | 146.31 |
| 5 (CH) | 118.82 |
| 6 (CH) | 121.21 |
| 7 (CH2) | 34.92 |
| 8 (CH) | 39.82 |
| 9 (CH2) | 64.24 |
| 1' (C) | 138.94 |
| 2' (CH) | 113.06 |
| 3' (C) | 151 |
| 4' (C) | 138.74 |
| 5' (CH) | 122.68 |
| 6' (CH) | 121.03 |
| 7' (CH2) | 35.26 |
| 8' (CH) | 39.82 |
| 9' (CH2) | 64.24 |
| 1'' (C) | 135.39 |
| 2'' (CH) | 111.76 |
| 3'' (C) | 151.17 |
| 4'' (C) | 139.94 |
| 5'' (CH) | 122.88 |
| 6'' (CH) | 119.63 |
| 7'' (CH) | 74.54 |
| 8'' (CH) | 80.47 |
| 9'' (CH2) | 63.02 |
| 3a (CH3) | 55.84 |
| 9a (C) | 168.87 |
| 9b (CH3) | 20.74 |
| 3'a (CH3) | 56 |
| 4'a (C) | 169.77 |
| 4'b (CH3) | 169.17 |
| 9'a (C) | 21.05 |
| 9'b (CH3) | 55.84 |
| 3''a (CH3) | 21.05 |
| 4''a (C) | 171.03 |
| 4''b (CH3) | 21.05 |
| 7''a (C) | 170.68 |
| 7''b (CH3) | 21.05 |
| 9''a (C) | 170.65 |
| 9''b (CH3) | 21.05 |
