Spektraris NMR
6b-Methoxy-6',7'-dihydro-scutionin aB
Common Name: 6b-Methoxy-6',7'-dihydro-scutionin aB
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C61H84O9/c1-35-46-38(55(7)25-29-59(11)44-34-53(5,49(64)68-15)21-19-51(44,3)23-27-57(59,9)42(55)32-39(46)66-13)30-40-47(35)70-60(12)36-16-17-41-54(6,37(36)31-45(62)61(60,65)69-40)24-28-58(10)43-33-52(4,48(63)67-14)20-18-50(43,2)22-26-56(41,58)8/h16-17,30-31,39,42-44,65H,18-29,32-34H2,1-15H3/t39-,42?,43+,44?,50+,51+,52+,53+,54-,55-,56+,57+,58-,59-,60-,61+/m0/s1
InChIKey: InChIKey=FYCWVDRRYFLYBN-RTIPDOPDSA-N
Formula: C61H84O9
Molecular Weight: 961.316557
Exact Mass: 960.611534
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Gonzalez, A.G., Kennedy, M.L., Rodriguez, F.M., Bazzocchi, I.L., Jimenez, I.A., Ravelo, A.G., Moujir, L Tetrahedron (2001) 57, 1283-7
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Celastranes; 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) | 115.5 |
| 2 (C) | 191 |
| 3 (C) | 91.8 |
| 4 (C) | 79 |
| 5 (C) | 130.8 |
| 6 (CH) | 125.9 |
| 7 (CH) | 116.1 |
| 8 (C) | 160.6 |
| 9 (C) | 41.7 |
| 10 (C) | 173.5 |
| 11 (CH2) | 32.7 |
| 12 (CH2) | 29.5 |
| 13 (C) | 38.1 |
| 14 (C) | 44.5 |
| 15 (CH2) | 28.4 |
| 16 (CH2) | 36.4 |
| 17 (C) | 30.2 |
| 18 (CH) | 44.1 |
| 19 (CH2) | 30.9 |
| 20 (C) | 40.5 |
| 21 (CH2) | 29.9 |
| 22 (CH2) | 34.7 |
| 23 (CH3) | 22.5 |
| 25 (CH3) | 34.8 |
| 26 (CH3) | 22.5 |
| 27 (CH3) | 18.6 |
| 28 (CH3) | 31.7 |
| 29 (C) | 179 |
| 30 (CH3) | 31.9 |
| 1' (CH) | 110.4 |
| 2' (C) | 141.3 |
| 3' (C) | 137 |
| 4' (C) | 125.5 |
| 5' (C) | 127.2 |
| 6' (CH) | 75.2 |
| 7' (CH2) | 21.8 |
| 8' (CH) | 38.5 |
| 9' (C) | 37.6 |
| 10' (C) | 144.7 |
| 11' (CH2) | 33.8 |
| 12' (CH2) | 29.8 |
| 13' (C) | 38.9 |
| 14' (C) | 39.1 |
| 15' (CH2) | 29 |
| 16' (CH2) | 36.1 |
| 17' (C) | 29.3 |
| 18' (CH) | 44.4 |
| 19' (CH2) | 30.5 |
| 20' (C) | 40.4 |
| 21' (CH2) | 30.3 |
| 22' (CH2) | 36.6 |
| 23' (CH3) | 10.6 |
| 25' (CH3) | 31.5 |
| 26' (CH3) | 16.3 |
| 27' (CH3) | 17.4 |
| 28' (CH3) | 26.4 |
| 29' (C) | 178.7 |
| 30' (CH3) | 32.7 |
| 29a (CH3) | 51.5 |
| 6'a (CH3) | 51.7 |
| 29'a (CH3) | 55.4 |
