Spektraris NMR
Labadoside
Common Name: Labadoside
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C38H42O16/c1-13-23(15(3)41)31(45)27-17(7-5-9-19(27)51-37-35(49)33(47)29(43)21(11-39)53-37)25(13)26-14(2)24(16(4)42)32(46)28-18(26)8-6-10-20(28)52-38-36(50)34(48)30(44)22(12-40)54-38/h5-10,21-22,29-30,33-40,43-50H,11-12H2,1-4H3/t21-,22-,29-,30-,33+,34+,35-,36-,37-,38-/m1/s1
InChIKey: InChIKey=IPWCRHGLKMYWOK-MRAPYLISSA-N
Formula: C38H42O16
Molecular Weight: 754.731955
Exact Mass: 754.247285
NMR Solvent: D+W
MHz:
Calibration:
NMR references: 13C - Demirezer O., Kuruuzum A., Bergere I., Schiewe H.J., Zeeck A. Phytochemistry (2001) 56, 399-402
Species:
Notes: Family : Aromatics, Type : Naphthalenes, Group : Naphthalenes; 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) | 158.47 |
| 2 (C) | 126.32 |
| 3 (C) | 132.1 |
| 4 (C) | 126.11 |
| 5 (CH) | 120.49 |
| 6 (CH) | 128.01 |
| 7 (CH) | 111.04 |
| 8 (C) | 154.95 |
| 9 (C) | 113.83 |
| 10 (C) | 135.18 |
| 1' (C) | 158.47 |
| 2' (C) | 126.32 |
| 3' (C) | 132.1 |
| 4' (C) | 126.11 |
| 5' (CH) | 120.49 |
| 6' (CH) | 128.01 |
| 7' (CH) | 111.04 |
| 8' (C) | 154.95 |
| 9' (C) | 113.83 |
| 10' (C) | 135.18 |
| 1'' (CH) | 102.83 |
| 2'' (CH) | 73.55 |
| 3'' (CH) | 76.32 |
| 4'' (CH) | 69.92 |
| 5'' (CH) | 77.85 |
| 6'' (CH2) | 60.81 |
| 1''' (CH) | 102.83 |
| 2''' (CH) | 73.55 |
| 3''' (CH) | 76.32 |
| 4''' (CH) | 69.92 |
| 5''' (CH) | 77.85 |
| 6''' (CH2) | 60.81 |
| 2a (C) | 205.88 |
| 2b (CH3) | 31.36 |
| 3a (CH3) | 16.7 |
| 2'a (C) | 205.88 |
| 2'b (CH3) | 31.36 |
| 3'a (CH3) | 16.64 |
