Spektraris NMR
Scortechinone O
Common Name: Scortechinone O
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C35H46O11/c1-16(28(38)39)11-14-34-29(40)33(43-10)15-19(32(7,8)46-34)35(34)21(27(33)42-9)24(37)20-23(36)18(12-13-30(3,4)41)25-22(26(20)45-35)31(5,6)17(2)44-25/h11,17,19,21,27,36,41H,12-15H2,1-10H3,(H,38,39)/b16-11-/t17-,19?,21-,27-,33+,34+,35+/m0/s1
InChIKey: InChIKey=ZOSLEVUCWWRWTA-XADDKURMSA-N
Formula: C35H46O11
Molecular Weight: 642.734485
Exact Mass: 642.304012
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Rukachaisirikul, V., Phainuphong, P., Sukpondma, Y., Phongpaichit, S., Taylor, W.C. Planta Med (2005) 71, 165-70
Species:
Notes: Family : Aromatics, Type : Xanthones; 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) | 161.5 |
| 2 (C) | 106.1 |
| 3 (C) | 166.6 |
| 4 (C) | 113.8 |
| 4a (C) | 152.2 |
| 5 (C) | 86.4 |
| 6 (C) | 205.5 |
| 7 (C) | 81.4 |
| 8 (CH) | 75.1 |
| 8a (CH) | 48.9 |
| 9 (C) | 192.1 |
| 9a (C) | 102.4 |
| 10a (C) | 87 |
| 1' (CH2) | 17.2 |
| 2' (CH2) | 42.2 |
| 3' (C) | 71 |
| 4' (CH3) | 29.1 |
| 5' (CH3) | 29.1 |
| 1'' (C) | 43.9 |
| 2'' (CH) | 90.3 |
| 3'' (CH3) | 13.9 |
| 4'' (CH3) | 26.1 |
| 5'' (CH3) | 22.1 |
| 1''' (CH2) | 28.4 |
| 2''' (CH) | 137.8 |
| 3''' (C) | 128.1 |
| 4''' (C) | 170.9 |
| 5''' (CH3) | 20.9 |
| 1'''' (CH2) | 23.9 |
| 2'''' (CH) | 45.2 |
| 3'''' (C) | 82.7 |
| 4'''' (CH3) | 27.2 |
| 5'''' (CH3) | 30.5 |
| 1''''' (CH3) | 52.4 |
| 7a (CH3) | 57.4 |
