3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
-2.3982 -2.3193 1.5028 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3563 1.7135 0.8428 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5054 -2.6655 0.7339 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6780 -0.4167 -0.0928 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6524 3.9856 1.1605 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4848 -0.1602 -1.4972 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3958 -0.5109 0.1737 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6361 -1.3639 0.4400 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5106 -1.1624 -0.9625 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5815 -2.8660 0.2007 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6593 0.9647 -0.1639 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1596 -2.6234 -0.5309 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3880 -3.5321 -0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7887 -0.3054 -1.2056 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3425 1.7145 -0.2727 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5008 1.1948 -1.4260 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9895 -0.7285 0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2720 -1.2191 -2.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8836 3.0949 -0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0687 3.0451 0.6553 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4880 4.2016 -0.8701 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0058 -0.3258 -0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8028 -0.4539 0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7003 -1.7313 1.6530 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5816 0.5984 1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7337 1.8713 0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8248 -0.5116 1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4969 -3.4128 0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2595 1.0362 -1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5339 -3.0615 -1.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1517 -4.4293 0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6741 -3.8784 -1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2773 -0.7036 -2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2323 1.5972 0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0070 1.3584 -2.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4390 1.7606 -1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2204 -0.1566 -0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0495 -0.0674 1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7797 -1.4790 0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6849 -1.7689 -3.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4686 -0.2285 -2.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2432 -1.7157 -2.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8004 -3.5799 0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3755 4.1908 -1.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0122 5.1432 -0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7277 -1.7986 2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8170 -2.5947 0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4765 -1.7941 2.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1935 0.5297 2.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6930 1.8774 -0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7268 2.7157 1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9338 2.0550 -0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 11 1 0 0 0 0
2 20 1 0 0 0 0
3 12 1 0 0 0 0
3 43 1 0 0 0 0
4 14 1 0 0 0 0
4 22 1 0 0 0 0
5 20 2 0 0 0 0
6 22 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 18 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
11 15 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 26 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2S,6S,8R,9R,10S,12R,14S)-10-hydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-8-yl] (Z)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C20H26O6/c1-6-9(2)17(22)24-13-7-11-10(3)18(23)25-15(11)16-19(13,4)12(21)8-14-20(16,5)26-14/h6,11-16,21H,3,7-8H2,1-2,4-5H3/b9-6-/t11-,12-,13+,14+,15-,16+,19+,20+/m0/s1
4.3 InChlKey
IGYHYOUVNMWJAC-QILOEJBESA-N
4.4 Canonical SMILES
C/C=C(/C)\C(=O)O[C@@H]1C[C@@H]2[C@@H]([C@@H]3[C@@]1([C@H](C[C@@H]4[C@]3(O4)C)O)C)OC(=O)C2=C
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
