Spektraris NMR
Heteroclitin J
Common Name: Heteroclitin J
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C27H30O10/c1-7-11(2)25(29)36-17-12(3)13(4)23-27(30)24(37-23)21(32-6)20(31-5)22(28)26(27)9-33-19-16(26)14(17)8-15-18(19)35-10-34-15/h7-8,12-13,17,23-24,30H,9-10H2,1-6H3/b11-7+/t12-,13+,17-,23+,24-,26+,27?/m1/s1
InChIKey: InChIKey=VTMQDWWRUQRUCV-BJKJYESFSA-N
Formula: C27H30O10
Molecular Weight: 514.522141
Exact Mass: 514.183897
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Pu, J.X., Yang, L.M., Xiao, W.L., Li, R.T., Lei, C., Gao, X.M., Huang, S.X., Li, S.H., Zheng, Y.T., Huang, H., Sun, H.D. Phytochemistry (2008) 69, 1266-72
Species:
Notes: Family : Lignans, Type : Lignans, Group : Dibenzocyclooctadienes; 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) | 130.7 |
| 2 (C) | 121.4 |
| 3 (C) | 145.7 |
| 4 (C) | 151.5 |
| 5 (C) | 131.5 |
| 6 (CH) | 102.1 |
| 7 (CH) | 81.4 |
| 8 (CH) | 43.9 |
| 9 (CH3) | 11.5 |
| 1' (C) | 67.3 |
| 2' (C) | 61 |
| 3' (C) | 194.2 |
| 4' (C) | 161.3 |
| 5' (C) | 137 |
| 6' (CH) | 72.4 |
| 7' (CH) | 74.7 |
| 8' (CH) | 35.3 |
| 9' (CH3) | 18.2 |
| 4a (CH2) | 103.3 |
| 7a (C) | 169.4 |
| 7b (C) | 128.4 |
| 7c (CH) | 139.9 |
| 7d (CH3) | 16.2 |
| 7ba (CH3) | 21.7 |
| 2'a (CH2) | 81.9 |
| 4'a (CH3) | 58.2 |
| 5'a (CH3) | 60.3 |
