Spektraris NMR
nagilactosides E
Common Name: nagilactosides E
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H44O16/c1-10(2)24-16-11(7-15(33)46-24)31(4)14(5-6-30(3)26(31)25(19(16)36)47-29(30)41)45-28-23(40)21(38)18(35)13(44-28)9-42-27-22(39)20(37)17(34)12(8-32)43-27/h7,10,12-14,17-23,25-28,32,34-40H,5-6,8-9H2,1-4H3/t12-,13+,14-,17-,18+,19-,20+,21-,22-,23+,25-,26+,27-,28-,30+,31+/m1/s1
InChIKey: InChIKey=HLCQNKQLAGJUPK-WDTSDUNHSA-N
Formula: C31H44O16
Molecular Weight: 672.672685
Exact Mass: 672.262935
NMR Solvent: DMSO-d6
MHz:
Calibration:
NMR references: 13C - Xuan, L.J., Xu, Y.M., Fang, S.D. Phytochemistry (1995) 39, 1143-5
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Nagilactones; 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 (CH) | 82.4 |
| 2 (CH2) | 26.4 |
| 3 (CH2) | 30.9 |
| 4 (C) | 46.5 |
| 5 (CH) | 50.9 |
| 6 (CH) | 74.1 |
| 7 (CH) | 59.5 |
| 8 (C) | 111.5 |
| 9 (C) | 169.2 |
| 10 (C) | 35.3 |
| 11 (CH) | 105.5 |
| 12 (C) | 161.4 |
| 14 (C) | 166.3 |
| 15 (CH) | 28.3 |
| 16 (CH3) | 19.8 |
| 17 (CH3) | 20.1 |
| 18 (CH3) | 21.9 |
| 19 (C) | 21.4 |
| 20 (CH3) | 176.2 |
| 1' (CH) | 103.3 |
| 2' (CH) | 72.7 |
| 3' (CH) | 76.8 |
| 4' (CH) | 70.2 |
| 5' (CH) | 75.7 |
| 6' (CH2) | 68.7 |
| 1'' (CH) | 103.3 |
| 2'' (CH) | 73.5 |
| 3'' (CH) | 76.8 |
| 4'' (CH) | 70.2 |
| 5'' (CH) | 76 |
| 6'' (CH2) | 61.6 |
