Spektraris NMR
Dracophane
Common Name: Dracophane
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C48H48O9/c1-55-46-25-43(52)40-22-31(46)10-19-37(28-4-13-34(49)14-5-28)41-23-33(47(56-2)26-44(41)53)12-21-39(30-8-17-36(51)18-9-30)42-24-32(48(57-3)27-45(42)54)11-20-38(40)29-6-15-35(50)16-7-29/h4-9,13-18,22-27,37-39,49-54H,10-12,19-21H2,1-3H3
InChIKey: InChIKey=VLRAAOITKPZYPI-UHFFFAOYSA-N
Formula: C48H48O9
Molecular Weight: 768.891124
Exact Mass: 768.329833
NMR Solvent: DMSO-d6
MHz:
Calibration:
NMR references: 13C - Vesela D., Marek R., Ubik K., Lunerova K., Sklenar V., Suchy V. Phytochemistry (2002) 61, 967-70
Species:
Notes: Family : Aromatics, Type : Benzenes; 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 (CH) | 41.77 |
| 2 (C) | 121.54 |
| 3 (C) | 153.67 |
| 4 (CH) | 98.81 |
| 5 (C) | 155.28 |
| 6 (C) | 119.85 |
| 7 (CH) | 126.43 |
| 8 (CH2) | 27.35 |
| 9 (CH2) | 35.54 |
| 10 (CH) | 41.19 |
| 11 (C) | 122.43 |
| 12 (C) | 153.59 |
| 13 (CH) | 98.91 |
| 14 (C) | 155.41 |
| 15 (C) | 120.15 |
| 16 (CH) | 126.88 |
| 17 (CH2) | 27.9 |
| 18 (CH2) | 35.11 |
| 19 (CH) | 41.92 |
| 20 (C) | 122.54 |
| 21 (C) | 153.56 |
| 22 (CH) | 99.02 |
| 23 (C) | 154.95 |
| 24 (C) | 120.15 |
| 25 (CH) | 127.01 |
| 26 (CH2) | 25.92 |
| 27 (CH2) | 36.3 |
| 1' (C) | 136.74 |
| 2' (CH) | 128.22 |
| 3' (CH) | 114.49 |
| 4' (C) | 154.79 |
| 5' (CH) | 114.49 |
| 6' (CH) | 128.22 |
| 1'' (C) | 136.66 |
| 2'' (CH) | 128.28 |
| 3'' (CH) | 114.52 |
| 4'' (C) | 154.81 |
| 5'' (CH) | 114.52 |
| 6'' (CH) | 128.28 |
| 1''' (C) | 136.66 |
| 2''' (CH) | 128.28 |
| 3''' (CH) | 114.52 |
| 4''' (C) | 154.81 |
| 5''' (CH) | 114.52 |
| 6''' (CH) | 128.28 |
| 5a (CH3) | 54.87 |
| 14a (CH3) | 54.95 |
| 23a (CH3) | 55.09 |
