3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
4.2382 -0.0431 -0.6729 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5131 -0.4755 0.4838 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5375 0.5512 1.0442 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1463 -2.4673 -0.5231 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4522 -0.5438 3.0512 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1285 1.9561 0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8037 3.2878 0.9807 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8662 1.1939 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5535 0.6058 -0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3769 -1.0871 -0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0666 4.0260 1.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8444 -0.1491 0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1567 -1.9259 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8899 0.9387 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0078 -0.8504 -0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8638 -2.3940 -0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9967 1.0098 -1.6080 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6122 -3.2274 -0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3025 -1.6740 -0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6591 1.6563 -1.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4782 -0.5198 1.7680 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9813 -3.4643 -0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7560 1.7295 -2.5393 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0838 2.0541 -2.2685 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8888 -0.1876 2.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7373 2.1206 -0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7401 1.3352 0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1826 3.1177 1.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2249 3.9180 0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2827 1.0339 0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2734 1.7776 -0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6506 3.4354 2.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6982 4.2399 0.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8106 4.9776 1.8711 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6097 0.1572 -0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9294 -2.5845 -0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9628 0.7760 -1.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9355 -4.0684 -0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6951 1.9012 -0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9615 -1.0790 2.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3606 -4.4818 -0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3049 2.0371 -3.4788 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6669 2.6124 -2.9946 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 12 1 0 0 0 0
2 19 1 0 0 0 0
3 14 1 0 0 0 0
3 25 1 0 0 0 0
4 19 2 0 0 0 0
5 25 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 11 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 17 2 0 0 0 0
10 15 1 0 0 0 0
10 16 2 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 21 2 0 0 0 0
13 15 2 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
14 20 2 0 0 0 0
15 35 1 0 0 0 0
16 22 1 0 0 0 0
16 36 1 0 0 0 0
17 23 1 0 0 0 0
17 37 1 0 0 0 0
18 22 2 0 0 0 0
18 38 1 0 0 0 0
20 24 1 0 0 0 0
20 39 1 0 0 0 0
21 25 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
23 24 2 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2-oxochromen-4-yl) 3-butoxybenzoate
4.2 InChl
InChI=1S/C20H18O5/c1-2-3-11-23-15-8-6-7-14(12-15)20(22)25-18-13-19(21)24-17-10-5-4-9-16(17)18/h4-10,12-13H,2-3,11H2,1H3
4.3 InChlKey
RWWKXTWXHURYLB-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCOC1=CC=CC(=C1)C(=O)OC2=CC(=O)OC3=CC=CC=C32
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
