Spektraris NMR
Common Name:
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C79H128O29/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-52(83)96-39-48-57(88)59(90)66-71(102-48)103-51-27-28-75(6)49(76(51,7)41-80)26-29-78(9)50(75)25-24-43-44-34-73(3,4)30-32-79(44,33-31-77(43,78)8)72(94)108-70-65(56(87)46(82)38-98-70)107-69-62(93)64(105-67-60(91)55(86)45(81)37-97-67)63(42(2)100-69)104-54(85)36-74(5,95)35-53(84)101-47-40-99-68(106-66)61(92)58(47)89/h24,42,44-51,55-71,80-82,86-93,95H,10-23,25-41H2,1-9H3/t42-,44-,45+,46-,47-,48+,49+,50+,51-,55-,56-,57+,58-,59-,60+,61+,62+,63-,64-,65+,66+,67-,68-,69-,70-,71-,74-,75-,76-,77+,78+,79-/m0/s1
InChIKey: InChIKey=ASBAGYUBXILLEB-YRROGXEQSA-N
Formula: C79H128O29
Molecular Weight: 1541.847295
Exact Mass: 1540.854128
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Liu, W.Y., Zhang, W.D., Chen, H.S., Gu, Z.B., Li, T.Z., Chen, W.S. Planta Med (2004) 70, 458-64
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Oleananes; 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) | 45.6 |
| 2 (CH2) | 70.8 |
| 3 (CH) | 84.8 |
| 4 (C) | 44.6 |
| 5 (CH) | 50 |
| 6 (CH2) | 20 |
| 7 (CH2) | 34.5 |
| 8 (C) | 41.5 |
| 9 (CH) | 48.8 |
| 10 (C) | 38.6 |
| 11 (CH2) | 25.3 |
| 12 (CH) | 124.8 |
| 13 (C) | 145.6 |
| 14 (C) | 43.2 |
| 15 (CH2) | 30.5 |
| 16 (CH2) | 24.1 |
| 17 (C) | 48.4 |
| 18 (CH) | 42.8 |
| 19 (CH2) | 47.4 |
| 20 (C) | 32.2 |
| 21 (CH2) | 35.3 |
| 22 (CH2) | 33.6 |
| 23 (CH2) | 66.1 |
| 24 (CH3) | 17 |
| 25 (CH3) | 19.1 |
| 26 (CH3) | 19.1 |
| 27 (CH3) | 27.4 |
| 28 (C) | 177.4 |
| 29 (CH3) | 34.5 |
| 30 (CH3) | 25.1 |
| 1' (CH) | 104.5 |
| 2' (CH) | 80.8 |
| 3' (CH) | 80 |
| 4' (CH) | 72.9 |
| 5' (CH) | 76.1 |
| 6' (CH2) | 65.8 |
| 1'' (CH) | 105.9 |
| 2'' (CH) | 75.1 |
| 3'' (CH) | 73.9 |
| 4'' (CH) | 73.6 |
| 5'' (CH2) | 66.1 |
| 1''' (CH) | 95.5 |
| 2''' (CH) | 76.1 |
| 3''' (CH) | 72.1 |
| 4''' (CH) | 68.8 |
| 5''' (CH2) | 65.7 |
| 1'''' (CH) | 102 |
| 2'''' (CH) | 73.8 |
| 3'''' (CH) | 79.8 |
| 4'''' (CH) | 74.6 |
| 5'''' (CH) | 69.4 |
| 6'''' (CH3) | 19.6 |
| 1''''' (CH) | 108 |
| 2''''' (CH) | 76.1 |
| 3''''' (CH) | 79.4 |
| 4''''' (CH) | 72.5 |
| 5''''' (CH2) | 68.3 |
| 1'''''' (C) | 172.6 |
| 2'''''' (CH2) | 47.7 |
| 3'''''' (C) | 71.5 |
| 4'''''' (CH2) | 49.4 |
| 5'''''' (C) | 172.8 |
| 6'''''' (CH3) | 27.8 |
| 6'a (C) | 174.9 |
| 6'b (CH2) | 35.8 |
| 6'c (CH2) | 24.2 |
| 6'd (CH2) | 25 |
| 6'e (CH2) | 25.6 |
| 6'f (CH2) | 26.1 |
| 6'g (CH2) | 27.1 |
| 6'h (CH2) | 28.2 |
| 6'i (CH2) | 28.8 |
| 6'j (CH2) | 29.2 |
| 6'k (CH2) | 30.1 |
| 6'l (CH2) | 30.5 |
| 6'm (CH2) | 31.2 |
| 6'n (CH2) | 32.3 |
| 6'o (CH2) | 33.5 |
| 6'p (CH3) | 15.6 |
