3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 0 0 0 0 0 0999 V2000
5.5863 1.1895 -0.2233 F 0 0 0 0 0 0 0 0 0 0 0 0
4.2177 1.4191 -1.8902 F 0 0 0 0 0 0 0 0 0 0 0 0
3.7249 2.2815 0.0443 F 0 0 0 0 0 0 0 0 0 0 0 0
0.2791 -1.3940 -0.3607 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5326 2.5511 -0.0851 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0394 -1.5928 2.1436 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8671 2.5668 2.1191 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2441 -0.1624 -0.4397 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7731 -0.5426 -1.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7172 -0.1770 -0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3138 -0.2813 -1.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1875 -1.1738 -2.3822 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0672 -0.4283 -0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3118 0.4910 0.9865 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5417 -1.4322 -2.5942 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4815 -1.0595 -1.6333 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6165 -1.3028 -0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1998 1.9743 1.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0068 -0.2243 2.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2406 -2.3620 0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5617 -0.0828 -0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2772 -1.0847 0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5967 -2.2428 0.8469 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2597 1.1742 -0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4793 3.9811 -0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0856 -2.0851 3.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1591 -0.1374 -1.9980 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1487 0.6441 -0.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4669 -1.4728 -3.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8113 -0.1428 0.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8644 -1.9243 -3.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5360 -1.2606 -1.7985 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7119 0.2302 3.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6946 -3.2578 0.8387 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3348 -0.9897 0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1218 -3.0509 1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4610 4.3262 0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7683 4.3095 -1.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1826 4.4025 0.6076 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3578 -1.8096 4.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0783 -1.7239 2.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0784 -3.1771 3.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 24 1 0 0 0 0
3 24 1 0 0 0 0
4 11 1 0 0 0 0
4 17 1 0 0 0 0
5 18 1 0 0 0 0
5 25 1 0 0 0 0
6 19 1 0 0 0 0
6 26 1 0 0 0 0
7 18 2 0 0 0 0
8 17 1 0 0 0 0
8 21 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 15 1 0 0 0 0
12 29 1 0 0 0 0
13 16 1 0 0 0 0
13 30 1 0 0 0 0
14 18 1 0 0 0 0
14 19 2 0 0 0 0
15 16 2 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
17 20 2 0 0 0 0
19 33 1 0 0 0 0
20 23 1 0 0 0 0
20 34 1 0 0 0 0
21 22 1 0 0 0 0
21 24 1 0 0 0 0
22 23 2 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (E)-3-methoxy-2-[2-[[6-(trifluoromethyl)pyridin-2-yl]oxymethyl]phenyl]prop-2-enoate
4.2 InChl
InChI=1S/C18H16F3NO4/c1-24-11-14(17(23)25-2)13-7-4-3-6-12(13)10-26-16-9-5-8-15(22-16)18(19,20)21/h3-9,11H,10H2,1-2H3/b14-11+
4.3 InChlKey
IBSNKSODLGJUMQ-SDNWHVSQSA-N
4.4 Canonical SMILES
COC=C(C1=CC=CC=C1COC2=CC=CC(=N2)C(F)(F)F)C(=O)OC
4.5 lsomeric SMILES
CO/C=C(\C1=CC=CC=C1COC2=CC=CC(=N2)C(F)(F)F)/C(=O)OC
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
