Spektraris NMR
8,8a-Epoxymorellic acid
Common Name: 8,8a-Epoxymorellic acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C33H36O9/c1-15(2)8-9-18-23-17(11-12-29(4,5)39-23)22(34)21-24(18)40-33-20-14-19(27-32(33,41-27)26(21)36)25(35)31(33,42-30(20,6)7)13-10-16(3)28(37)38/h8,10-12,19-20,27,34H,9,13-14H2,1-7H3,(H,37,38)/b16-10-/t19-,20?,27?,31-,32?,33+/m1/s1
InChIKey: InChIKey=RTMLGMAUYDDZFR-XXIRVEGLSA-N
Formula: C33H36O9
Molecular Weight: 576.634796
Exact Mass: 576.235933
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Reutrakul, V., Anantachoke, N., Pohmakotr, M., Jaipetch, T., Sophasan, S., Yoosook, C., Kasisit, J., Napaswat, C., Santisuk, T., Tuchinda, P. Planta Med (2007) 73, 33-40
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) | 157.06 |
| 2 (C) | 103.26 |
| 3 (C) | 162.53 |
| 4 (C) | 109.36 |
| 4a (C) | 155.9 |
| 5 (C) | 88.91 |
| 6 (C) | 204.79 |
| 7 (CH) | 42.03 |
| 8 (CH) | 58.61 |
| 8a (C) | 53.01 |
| 9 (C) | 185.71 |
| 9a (C) | 104.49 |
| 10a (C) | 89.1 |
| 1' (C) | 114.97 |
| 2' (CH) | 126.59 |
| 3' (CH) | 79.03 |
| 4' (CH3) | 28.45 |
| 5' (CH3) | 28.54 |
| 1'' (CH2) | 21.69 |
| 2'' (CH) | 122.45 |
| 3'' (C) | 131.45 |
| 4'' (CH3) | 18.08 |
| 5'' (CH3) | 25.55 |
| 1''' (CH2) | 28.31 |
| 2''' (CH) | 139.18 |
| 3''' (C) | 127.16 |
| 4''' (C) | 171.54 |
| 5''' (CH3) | 20.57 |
| 1'''' (CH2) | 24.32 |
| 2'''' (CH) | 47.46 |
| 3'''' (C) | 83.5 |
| 4'''' (CH3) | 28.08 |
| 5'''' (CH3) | 30.01 |
