3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
5.0286 0.4997 1.9530 F 0 0 0 0 0 0 0 0 0 0 0 0
3.0880 -3.7682 1.2365 F 0 0 0 0 0 0 0 0 0 0 0 0
2.9840 1.6183 0.4946 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0851 -2.5581 -0.2053 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2564 2.5413 -1.6388 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3122 2.0338 0.5778 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0322 -0.4699 0.1463 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1876 -0.1918 4.0034 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0205 -0.7532 -0.9930 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2079 -0.2717 -0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8609 -0.5433 -2.3628 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7160 -1.0072 -3.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0350 -1.4265 -0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3805 2.0698 -0.7075 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1464 0.1020 1.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2915 0.5655 1.6700 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1101 -1.8901 -0.9191 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0414 3.3777 -1.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2696 -1.6805 -2.2889 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4143 -0.1820 -1.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4979 0.6553 0.9754 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2269 0.9638 3.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5594 0.2813 -0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5453 -0.7834 -4.4755 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8720 4.5171 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0272 0.2619 0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0871 -1.8055 0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8902 2.2135 -0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0690 -0.2758 1.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0850 -2.4401 1.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0912 -1.6535 1.6203 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5925 0.0067 -2.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1363 -1.6379 0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5374 1.3348 -1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2155 0.0758 1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6388 3.6964 -2.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1161 3.2046 -1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1648 -2.0435 -2.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5182 -0.4912 -2.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3990 1.0111 1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3436 1.5911 3.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0927 1.5824 3.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5008 0.3440 -0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1233 0.2102 -4.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1216 -1.5309 -4.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5048 -0.8606 -4.9981 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3962 5.4091 -0.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8181 4.7805 -0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2872 4.2541 0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8913 -2.1133 2.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1537 0.1358 4.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3233 -0.7115 3.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7136 2.6178 -1.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 30 1 0 0 0 0
3 14 1 0 0 0 0
3 26 1 0 0 0 0
4 17 1 0 0 0 0
4 27 1 0 0 0 0
5 28 1 0 0 0 0
5 53 1 0 0 0 0
6 28 2 0 0 0 0
7 26 1 0 0 0 0
7 27 2 0 0 0 0
8 22 1 0 0 0 0
8 51 1 0 0 0 0
8 52 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
10 15 1 0 0 0 0
10 20 2 0 0 0 0
11 12 2 0 0 0 0
11 32 1 0 0 0 0
12 19 1 0 0 0 0
12 24 1 0 0 0 0
13 17 1 0 0 0 0
13 33 1 0 0 0 0
14 18 1 0 0 0 0
14 28 1 0 0 0 0
14 34 1 0 0 0 0
15 16 2 0 0 0 0
15 35 1 0 0 0 0
16 21 1 0 0 0 0
16 22 1 0 0 0 0
17 19 2 0 0 0 0
18 25 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
20 23 1 0 0 0 0
20 39 1 0 0 0 0
21 23 2 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 29 2 0 0 0 0
27 30 1 0 0 0 0
29 31 1 0 0 0 0
30 31 2 0 0 0 0
31 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoropyridin-2-yl]oxybutanoic acid
4.2 InChl
InChI=1S/C23H22F2N2O4/c1-3-20(23(28)29)31-22-19(25)11-18(24)21(27-22)30-17-8-13(2)7-16(10-17)15-6-4-5-14(9-15)12-26/h4-11,20H,3,12,26H2,1-2H3,(H,28,29)/t20-/m1/s1
4.3 InChlKey
CVNXUNVHFJANHX-HXUWFJFHSA-N
4.4 Canonical SMILES
CCC(C(=O)O)OC1=C(C=C(C(=N1)OC2=CC(=CC(=C2)C3=CC=CC(=C3)CN)C)F)F
4.5 lsomeric SMILES
CC[C@H](C(=O)O)OC1=C(C=C(C(=N1)OC2=CC(=CC(=C2)C3=CC=CC(=C3)CN)C)F)F
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
