3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 0 0 0 0 0 0999 V2000
-2.2856 -0.0127 -0.1831 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4958 -0.5700 -0.6045 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2641 -3.3673 0.3889 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6952 -0.2495 1.6959 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4788 3.1105 -0.1807 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2756 -2.0821 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1028 -0.7154 -0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2792 -0.9553 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7027 -2.3154 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1493 -0.1774 -0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2201 -2.9691 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2378 -1.0558 -0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0547 -2.4375 -0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5799 -0.6766 0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2252 0.6109 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5150 0.3273 0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1554 -0.1896 0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0434 1.2848 -0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0568 1.2934 1.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1957 -0.1759 -0.8221 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3349 1.7775 0.8115 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4738 0.3081 -1.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5290 0.7085 -0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5538 1.7745 0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4094 1.8036 -0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1036 1.9661 -0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2168 2.9846 0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2854 0.8858 -0.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3635 -4.0303 0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9154 -3.1022 -0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2635 -1.5085 0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5136 1.6872 1.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7791 -0.9456 -1.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7670 2.5405 1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0164 -0.0843 -1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0909 -0.1681 -0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5548 1.7751 0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9288 2.0996 0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0259 1.0385 -1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3446 2.6724 -1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1149 2.0898 -0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7374 3.9141 0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 12 1 0 0 0 0
2 17 1 0 0 0 0
3 9 2 0 0 0 0
4 17 2 0 0 0 0
5 26 2 0 0 0 0
5 27 1 0 0 0 0
6 7 2 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
7 10 1 0 0 0 0
8 9 1 0 0 0 0
8 14 2 3 0 0 0
10 12 2 0 0 0 0
10 28 1 0 0 0 0
11 13 2 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
14 31 1 0 0 0 0
15 23 2 0 0 0 0
15 24 1 0 0 0 0
16 17 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
18 25 1 0 0 0 0
19 21 1 0 0 0 0
19 32 1 0 0 0 0
20 22 2 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
23 26 1 0 0 0 0
23 36 1 0 0 0 0
24 27 2 0 0 0 0
24 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
27 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] 4-methylbenzoate
4.2 InChl
InChI=1S/C22H15NO4/c1-14-2-4-16(5-3-14)22(25)26-17-6-7-18-19(13-17)27-20(21(18)24)12-15-8-10-23-11-9-15/h2-13H,1H3
4.3 InChlKey
BLIMVHQIAQSCTR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C(=O)OC2=CC3=C(C=C2)C(=O)C(=CC4=CC=NC=C4)O3
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
