Spektraris NMR
7,8-Dihydroisoxuxuarine Bα
Common Name: 7,8-Dihydroisoxuxuarine Bα
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C56H72O9/c1-28-23-37-49(6,45(61)42(28)59)17-21-51(8)36-14-13-31-32(47(36,4)15-19-52(37,51)9)26-40(58)56(63)55(31,12)64-35-25-33-41(30(3)44(35)65-56)34(57)27-39-48(33,5)16-20-53(10)38-24-29(2)43(60)46(62)50(38,7)18-22-54(39,53)11/h13,25-29,36-38,45-46,61-63H,14-24H2,1-12H3/t28-,29-,36+,37-,38-,45-,46-,47+,48+,49-,50-,51-,52+,53+,54-,55+,56-/m1/s1
InChIKey: InChIKey=KAGRCUJHYGXUNJ-AGZPCACUSA-N
Formula: C56H72O9
Molecular Weight: 889.167589
Exact Mass: 888.517634
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Shirata, O., Sekita, S., Satake, M., Morita, H., Takeya, K., Itokawa, H. Chem Biodivers (2004) 1, 1296-307
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) | 113.1 |
| 2 (C) | 191.4 |
| 3 (C) | 91.3 |
| 4 (C) | 79.5 |
| 5 (C) | 134.3 |
| 6 (CH) | 133.7 |
| 7 (CH2) | 24.2 |
| 8 (CH) | 41 |
| 9 (C) | 37.3 |
| 10 (C) | 169.6 |
| 11 (CH2) | 30.7 |
| 12 (CH2) | 29.3 |
| 13 (C) | 39.9 |
| 14 (C) | 39.8 |
| 15 (CH2) | 27.7 |
| 16 (CH2) | 29.2 |
| 17 (C) | 44.9 |
| 18 (CH) | 45.3 |
| 19 (CH2) | 31.7 |
| 20 (CH) | 41.2 |
| 21 (C) | 213.7 |
| 22 (CH) | 77 |
| 23 (CH3) | 22.8 |
| 25 (CH3) | 23 |
| 26 (CH3) | 15.8 |
| 27 (CH3) | 19 |
| 28 (CH3) | 25.1 |
| 30 (CH3) | 14.9 |
| 1' (CH) | 110.4 |
| 2' (C) | 144.5 |
| 3' (C) | 138.3 |
| 4' (C) | 129.6 |
| 5' (C) | 123.5 |
| 6' (C) | 187 |
| 7' (CH) | 126.3 |
| 8' (C) | 169.8 |
| 9' (C) | 40 |
| 10' (C) | 151.8 |
| 11' (CH2) | 34.6 |
| 12' (CH2) | 30.2 |
| 13' (C) | 40.1 |
| 14' (C) | 44 |
| 15' (CH2) | 28.2 |
| 16' (CH2) | 29.6 |
| 17' (C) | 44.8 |
| 18' (CH) | 45 |
| 19' (CH2) | 32 |
| 20' (CH) | 40.9 |
| 21' (C) | 213.5 |
| 22' (CH) | 76.6 |
| 23' (CH3) | 13.4 |
| 25' (CH3) | 38.9 |
| 26' (CH3) | 20.9 |
| 27' (CH3) | 20.8 |
| 28' (CH3) | 25.1 |
| 30' (CH3) | 14.8 |
