Spektraris NMR
Acankoreoside C
Common Name: Acankoreoside C
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C54H88O23/c1-21(2)23-9-14-54(49(69)77-48-41(67)37(63)34(60)28(74-48)20-70-45-42(68)38(64)43(27(19-56)73-45)76-46-39(65)35(61)32(58)22(3)71-46)16-15-52(7)24(31(23)54)17-25(57)44-51(6)12-11-30(50(4,5)29(51)10-13-53(44,52)8)75-47-40(66)36(62)33(59)26(18-55)72-47/h22-48,55-68H,1,9-20H2,2-8H3/t22-,23-,24+,25+,26+,27+,28+,29-,30+,31+,32-,33+,34+,35+,36-,37-,38+,39+,40+,41+,42+,43+,44+,45+,46-,47-,48-,51-,52+,53+,54-/m0/s1
InChIKey: InChIKey=JVOIMQGIODZVSL-SFDJKRGLSA-N
Formula: C54H88O23
Molecular Weight: 1105.264838
Exact Mass: 1104.571639
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Chang, S.Y., Yook, C.S., Nohara, T. Phytochemistry (1999) 50, 1369-74
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) | 36.1 |
| 2 (CH2) | 21.8 |
| 3 (CH) | 81.3 |
| 4 (C) | 37.8 |
| 5 (CH) | 50.5 |
| 6 (CH2) | 18.4 |
| 7 (CH2) | 35.4 |
| 8 (C) | 42.6 |
| 9 (CH) | 55.8 |
| 10 (C a) | 39.6 |
| 11 (CH) | 69.7 |
| 12 (CH2) | 38.1 |
| 13 (CH) | 37.3 |
| 14 (C) | 42.9 |
| 15 (CH2) | 30 |
| 16 (CH2) | 32.2 |
| 17 (C) | 56.8 |
| 18 (CH) | 49.4 |
| 19 (CH) | 47.1 |
| 20 (C) | 150.4 |
| 21 (CH2) | 30.8 |
| 22 (CH2) | 36.7 |
| 23 (CH3) | 29.8 |
| 24 (CH3) | 23 |
| 25 (CH3) | 16.8 |
| 26 (CH3) | 17.6 |
| 27 (CH3) | 14.7 |
| 28 (C) | 174.8 |
| 29 (CH2) | 110.1 |
| 30 (CH3) | 19.6 |
| 1' (CH) | 101.8 |
| 2' (CH) | 75.1 |
| 3' (CH) | 78.9 |
| 4' (CH) | 72.1 |
| 5' (CH) | 78.2 |
| 6' (CH2) | 63.2 |
| 1'' (CH) | 95.2 |
| 2'' (CH) | 73.9 |
| 3'' (CH) | 78.6 |
| 4'' (CH) | 70.8 |
| 5'' (CH) | 77.9 |
| 6'' (CH2) | 69.4 |
| 1''' (CH) | 105 |
| 2''' (CH) | 75 |
| 3''' (CH) | 76.3 |
| 4''' (CH) | 78.2 |
| 5''' (CH) | 77 |
| 6''' (CH2) | 61.3 |
| 1'''' (CH) | 102.6 |
| 2'''' (CH) | 72.4 |
| 3'''' (CH) | 72.6 |
| 4'''' (CH) | 73.9 |
| 5'''' (CH) | 70.2 |
| 6'''' (CH3) | 18.4 |
