Spektraris NMR
Acankoreoside J
Common Name: Acankoreoside J
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C47H74O20/c1-19(49)21-9-14-47(16-15-44(4)22(28(21)47)7-8-25-43(3)12-11-27(50)46(6,41(59)60)26(43)10-13-45(25,44)5)42(61)67-40-35(57)32(54)30(52)24(65-40)18-62-38-36(58)33(55)37(23(17-48)64-38)66-39-34(56)31(53)29(51)20(2)63-39/h20-40,48,50-58H,7-18H2,1-6H3,(H,59,60)/t20-,21-,22+,23+,24+,25+,26+,27+,28+,29-,30+,31+,32-,33+,34+,35+,36+,37+,38+,39-,40-,43+,44+,45+,46-,47-/m0/s1
InChIKey: InChIKey=VVORHJGZEJOPHP-CYQFMNQRSA-N
Formula: C47H74O20
Molecular Weight: 959.080302
Exact Mass: 958.477345
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Nguyen, X.N., Phan, V.K., Chau, V.M., Do, T.H., Buu, H.T., Pham, H.Y., Nguyen, H.T., Hyun, J.H., Kang, H.K., Kim, Y.H. Planta Med (2010) 76, 189-94
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Lupanes; 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 (CH2) | 34.07 |
| 2 (CH2) | 26.12 |
| 3 (CH) | 73.49 |
| 4 (C) | 52.24 |
| 5 (CH) | 46.69 |
| 6 (CH2) | 22.29 |
| 7 (CH2) | 35.14 |
| 8 (C) | 42.54 |
| 9 (CH) | 51.99 |
| 10 (C) | 38.24 |
| 11 (CH2) | 22 |
| 12 (CH2) | 28.55 |
| 13 (CH) | 38.6 |
| 14 (C) | 43.65 |
| 15 (CH2) | 30.95 |
| 16 (CH2) | 32.49 |
| 17 (C) | 58.01 |
| 18 (CH) | 50.83 |
| 19 (CH) | 52.82 |
| 20 (C) | 215.42 |
| 21 (CH2) | 29.35 |
| 22 (CH2) | 37.61 |
| 23 (C) | 183.4 |
| 24 (CH3) | 18.31 |
| 25 (CH3) | 17.29 |
| 26 (CH3) | 16.91 |
| 27 (CH3) | 15.24 |
| 28 (C) | 176.29 |
| 29 (CH3) | 29.96 |
| 1' (CH) | 95.51 |
| 2' (CH) | 74.08 |
| 3' (CH) | 78.36 |
| 4' (CH) | 71.14 |
| 5' (CH) | 78.21 |
| 6' (CH2) | 69.76 |
| 1'' (CH) | 104.74 |
| 2'' (CH) | 75.42 |
| 3'' (CH) | 76.87 |
| 4'' (CH) | 79.7 |
| 5'' (CH) | 77.05 |
| 6'' (CH2) | 62.06 |
| 1''' (CH) | 103.06 |
| 2''' (CH) | 72.31 |
| 3''' (CH) | 72.58 |
| 4''' (CH) | 73.86 |
| 5''' (CH) | 70.81 |
| 6''' (CH3) | 17.99 |
