Spektraris NMR
(7R,8S)-9-O-shikimoyl-4-O-b-D-glucopyranosyldihydrodehydrodiconiferyl alcohol
Common Name: (7R,8S)-9-O-shikimoyl-4-O-b-D-glucopyranosyldihydrodehydrodiconiferyl alcohol
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C33H42O15/c1-43-23-12-16(5-6-22(23)46-33-29(41)28(40)27(39)25(13-35)47-33)30-19(14-45-32(42)17-10-20(36)26(38)21(37)11-17)18-8-15(4-3-7-34)9-24(44-2)31(18)48-30/h5-6,8-10,12,19-21,25-30,33-41H,3-4,7,11,13-14H2,1-2H3/t19-,20-,21-,25-,26-,27-,28+,29-,30+,33-/m1/s1
InChIKey: InChIKey=QQMRHTNWEIXOBM-WNTCVSGASA-N
Formula: C33H42O15
Molecular Weight: 678.67887
Exact Mass: 678.252371
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Tang, W.Z., Liu, Y.B., Yu, S.S., Qu, J., Su, D.M. Planta Med (2007) 73, 484-90
Species:
Notes: Family : Lignans, Type : Neolignans, Group : Benzofurans; 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) | 136.2 |
| 2 (CH) | 114.1 |
| 3 (C) | 145.3 |
| 4 (C) | 147.6 |
| 5 (C) | 129.7 |
| 6 (CH) | 118 |
| 7 (CH2) | 32.9 |
| 8 (CH2) | 35.7 |
| 9 (CH2) | 62.1 |
| 1' (C) | 138.2 |
| 2' (CH) | 111.1 |
| 3' (C) | 150.9 |
| 4' (C) | 147.6 |
| 5' (CH) | 118 |
| 6' (CH) | 119.4 |
| 7' (CH) | 88.5 |
| 8' (CH) | 55.6 |
| 9' (CH2) | 65.1 |
| 1'' (CH) | 102.7 |
| 2'' (CH) | 74.9 |
| 3'' (CH) | 78.2 |
| 4'' (CH) | 71.3 |
| 5'' (CH) | 77.8 |
| 6'' (CH2) | 62.4 |
| 1''' (C) | 168.2 |
| 2''' (C) | 139 |
| 3''' (CH) | 130.3 |
| 4''' (CH) | 72.5 |
| 5''' (CH) | 68.4 |
| 6''' (CH) | 67.2 |
| 7''' (CH2) | 31.6 |
| 3a (CH3) | 56.7 |
| 3'a (CH3) | 56.7 |
