Spektraris NMR
Heteroclitin I
Common Name: Heteroclitin I
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C22H24O7/c1-10-6-21-7-14(24-3)18(25-4)20(23)22(21)8-26-19-15(22)12(16(29-21)11(10)2)5-13-17(19)28-9-27-13/h5,10-11,16H,6-9H2,1-4H3/t10-,11-,16-,21-,22+/m1/s1
InChIKey: InChIKey=YBZBRFFDTNHGNZ-ZMLJUPKUSA-N
Formula: C22H24O7
Molecular Weight: 400.422602
Exact Mass: 400.152203
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) | 128.7 |
| 2 (C) | 123.2 |
| 3 (C) | 142 |
| 4 (C) | 152.8 |
| 5 (C) | 130.1 |
| 6 (CH) | 97.9 |
| 7 (CH) | 78.6 |
| 8 (CH) | 40.5 |
| 9 (CH3) | 12 |
| 1' (C) | 73.8 |
| 2' (C) | 58 |
| 3' (C) | 196.1 |
| 4' (C) | 162.6 |
| 5' (C) | 133.8 |
| 6' (CH2) | 40.8 |
| 7' (CH2) | 36.4 |
| 8' (CH) | 25.2 |
| 9' (CH3) | 19.6 |
| 4a (CH2) | 102.6 |
| 2'a (CH2) | 81 |
| 4'a (CH3) | 58.3 |
| 5'a (CH3) | 60.7 |
