Spektraris NMR
Isoxuxuarine Ba
Common Name: Isoxuxuarine Ba
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C56H70O9/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/h13-14,25-29,37-38,45-46,61-63H,15-24H2,1-12H3/t28-,29-,37-,38-,45-,46-,47+,48+,49-,50-,51-,52+,53+,54-,55+,56-/m1/s1
InChIKey: InChIKey=QDSUUQSXQPLJDW-IDFCIACZSA-N
Formula: C56H70O9
Molecular Weight: 887.151707
Exact Mass: 886.501984
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) | 116.1 |
| 2 (C) | 190.3 |
| 3 (C) | 91.8 |
| 4 (C) | 79.4 |
| 5 (C) | 130.9 |
| 6 (CH) | 126 |
| 7 (CH) | 116.1 |
| 8 (C) | 160.1 |
| 9 (C) | 41.4 |
| 10 (C) | 173 |
| 11 (CH2) | 33.6 |
| 12 (CH2) | 29.8 |
| 13 (C) | 39.5 |
| 14 (C) | 43.9 |
| 15 (CH2) | 28.1 |
| 16 (CH2) | 29.5 |
| 17 (C) | 44.9 |
| 18 (CH) | 44.9 |
| 19 (CH2) | 32.1 |
| 20 (CH) | 40.9 |
| 21 (C) | 213.5 |
| 22 (CH) | 76.4 |
| 23 (CH3) | 22.1 |
| 25 (CH3) | 35.7 |
| 26 (CH3) | 22.4 |
| 27 (CH3) | 20.9 |
| 28 (CH3) | 25.1 |
| 30 (CH3) | 14.8 |
| 1' (CH) | 110.4 |
| 2' (C) | 144.4 |
| 3' (C) | 138.5 |
| 4' (C) | 129.5 |
| 5' (C) | 123.5 |
| 6' (C) | 187 |
| 7' (CH) | 126.3 |
| 8' (C) | 169.9 |
| 9' (C) | 39.8 |
| 10' (C) | 151.7 |
| 11' (CH2) | 34.7 |
| 12' (CH2) | 30.2 |
| 13' (C) | 40.2 |
| 14' (C) | 44 |
| 15' (CH2) | 28.2 |
| 16' (CH2) | 29.6 |
| 17' (C) | 44.9 |
| 18' (CH) | 45 |
| 19' (CH2) | 32 |
| 20' (CH) | 40.8 |
| 21' (C) | 213.5 |
| 22' (CH) | 76.6 |
| 23' (CH3) | 13.3 |
| 25' (CH3) | 38.7 |
| 26' (CH3) | 20.9 |
| 27' (CH3) | 20.8 |
| 28' (CH3) | 25 |
| 30' (CH3) | 14.7 |
