Spektraris NMR
Acantrifoside A
Common Name: Acantrifoside A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C48H78O18/c1-20(2)22-9-14-48(16-15-46(7)23(29(22)48)17-24(50)39-45(6)12-11-28(51)44(4,5)27(45)10-13-47(39,46)8)43(60)66-42-36(58)33(55)31(53)26(64-42)19-61-40-37(59)34(56)38(25(18-49)63-40)65-41-35(57)32(54)30(52)21(3)62-41/h21-42,49-59H,1,9-19H2,2-8H3/t21-,22-,23+,24+,25+,26+,27-,28+,29+,30-,31+,32+,33-,34+,35+,36+,37+,38+,39+,40+,41-,42-,45-,46+,47+,48-/m0/s1
InChIKey: InChIKey=PRIVMLKLQLQDPB-VEURCIQRSA-N
Formula: C48H78O18
Molecular Weight: 943.123991
Exact Mass: 942.518816
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Yook, C.S., Kim, I.H., Hahn, D.R., Nohara, T., Chang, S.Y. Phytochemistry (1998) 49, 839-43
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) | 36.2 |
| 2 (CH2) | 26.9 |
| 3 (CH) | 75.3 |
| 4 (C) | 38.5 |
| 5 (CH) | 49.6 |
| 6 (CH2) | 18.6 |
| 7 (CH2) | 35.7 |
| 8 (C) | 42.8 |
| 9 (CH) | 56.2 |
| 10 (C) | 39.9 |
| 11 (CH) | 69.8 |
| 12 (CH2) | 38.3 |
| 13 (CH) | 37.4 |
| 14 (C) | 43 |
| 15 (CH2) | 30 |
| 16 (CH2) | 32.3 |
| 17 (C) | 56.9 |
| 18 (CH) | 49.5 |
| 19 (CH) | 47.2 |
| 20 (C) | 150.4 |
| 21 (CH2) | 30.9 |
| 22 (CH2) | 36.8 |
| 23 (CH3) | 29.8 |
| 24 (CH3) | 22.9 |
| 25 (CH3) | 16.9 |
| 26 (CH3) | 17.7 |
| 27 (CH3) | 14.8 |
| 28 (C) | 175 |
| 29 (CH2) | 110.2 |
| 30 (CH3) | 19.5 |
| 1' (CH) | 95.3 |
| 2' (CH) | 73.9 |
| 3' (CH) | 78.7 |
| 4' (CH) | 70.9 |
| 5' (CH) | 78 |
| 6' (CH2) | 69.5 |
| 1'' (CH) | 105.1 |
| 2'' (CH) | 75.2 |
| 3'' (CH) | 76.4 |
| 4'' (CH) | 78.3 |
| 5'' (CH) | 77.1 |
| 6'' (CH2) | 61.3 |
| 1''' (CH) | 102.7 |
| 2''' (CH) | 72.5 |
| 3''' (CH) | 72.7 |
| 4''' (CH) | 74 |
| 5''' (CH) | 70.3 |
| 6''' (CH3) | 18.3 |
