3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 0 0 0 0 0 0999 V2000
0.9677 -0.7834 -0.1018 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3849 1.1241 -0.5479 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7942 -4.2034 0.2960 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8744 -2.0851 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3421 -0.8048 -0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5778 -2.1043 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7553 -3.0035 0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8821 -1.6491 0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1577 0.2921 -0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6873 -2.5122 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2306 -2.3313 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5382 0.0699 -0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1260 -0.0297 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0691 -1.2287 -0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3887 -1.1183 1.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4724 -1.3881 -1.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2985 0.8162 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5191 -0.3027 1.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6028 -0.5723 -1.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9548 2.3886 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5702 0.2533 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1575 2.1949 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1525 3.2241 0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7008 1.0687 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2882 3.0102 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5598 2.4470 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1005 3.5551 -0.8122 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3536 3.6725 1.5525 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7092 1.2699 -0.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9061 -3.5676 0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6359 -3.3301 0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1459 -1.3771 -0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9244 -1.3242 2.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0741 -1.8055 -2.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9141 0.1122 2.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0638 -0.3695 -2.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3236 2.2726 0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3732 2.9026 -0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6981 -0.8194 0.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1737 2.6503 -0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6910 0.6304 0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1787 4.0835 -0.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4401 3.0818 -0.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5707 4.0722 -1.6188 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5487 2.6430 -1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9163 4.2061 -0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6635 3.4396 2.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2154 4.2830 1.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
2 12 1 0 0 0 0
2 20 1 0 0 0 0
3 7 2 0 0 0 0
4 5 2 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
5 9 1 0 0 0 0
6 7 1 0 0 0 0
6 10 2 3 0 0 0
8 10 1 0 0 0 0
8 15 2 0 0 0 0
8 16 1 0 0 0 0
9 12 2 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
11 14 2 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
13 17 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 32 1 0 0 0 0
15 18 1 0 0 0 0
15 33 1 0 0 0 0
16 19 2 0 0 0 0
16 34 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
20 23 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 24 1 0 0 0 0
21 39 1 0 0 0 0
22 25 2 0 0 0 0
22 40 1 0 0 0 0
23 27 1 0 0 0 0
23 28 2 0 0 0 0
24 26 2 0 0 0 0
24 41 1 0 0 0 0
25 26 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(2-methylprop-2-enoxy)-2-[(4-phenylphenyl)methylidene]-1-benzofuran-3-one
4.2 InChl
InChI=1S/C25H20O3/c1-17(2)16-27-21-12-13-22-23(15-21)28-24(25(22)26)14-18-8-10-20(11-9-18)19-6-4-3-5-7-19/h3-15H,1,16H2,2H3
4.3 InChlKey
MAMOSMXGIKGYGQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=C)COC1=CC2=C(C=C1)C(=O)C(=CC3=CC=C(C=C3)C4=CC=CC=C4)O2
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
