3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
-1.5815 -0.6919 -2.7036 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.9249 -0.3866 0.6575 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9763 4.1671 1.2689 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0910 4.9298 -0.7269 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9503 -0.3981 -0.2841 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9168 -4.1438 0.6489 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5005 3.1674 0.6157 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4608 1.4654 -0.5386 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7609 -2.5902 -1.0654 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0393 -0.6035 0.7118 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6695 -2.3508 -1.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4923 -3.0641 -1.6075 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1574 -1.1852 -1.5982 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2755 -2.8565 0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2299 3.1523 0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8575 -1.0307 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8662 3.5878 -0.7414 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2481 0.9238 -0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2515 -0.5251 -1.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3695 -2.1963 0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6383 -2.5604 0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9066 1.8243 0.5869 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3924 -3.1681 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7226 0.9602 1.0827 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2146 2.7193 -1.7556 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8969 -1.2092 0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8983 1.3687 -1.5897 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5256 5.2902 0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6151 -3.3402 1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0227 1.0331 2.5696 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8038 -2.7532 1.5114 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6499 1.8576 0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9656 -1.3933 1.3002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5770 -4.1447 -1.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4601 -2.9127 -2.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9079 -3.7647 0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1939 -1.7997 -1.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6252 0.3766 -1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8376 -2.5946 1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4037 1.4919 1.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6922 1.2926 0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7154 3.0665 -2.6521 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1583 0.6596 -2.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3088 5.7504 1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7294 6.0254 0.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4706 -4.4064 1.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3834 0.3395 3.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8682 2.0420 2.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0601 0.7439 2.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5798 -3.3414 1.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8746 -0.8874 1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1103 3.7426 0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
2 16 1 0 0 0 0
2 24 1 0 0 0 0
3 15 1 0 0 0 0
3 28 1 0 0 0 0
4 17 1 0 0 0 0
4 28 1 0 0 0 0
5 18 1 0 0 0 0
5 26 1 0 0 0 0
6 23 2 0 0 0 0
7 32 1 0 0 0 0
7 52 1 0 0 0 0
8 32 2 0 0 0 0
9 12 1 0 0 0 0
9 23 1 0 0 0 0
9 37 1 0 0 0 0
10 26 1 0 0 0 0
10 33 2 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 19 1 0 0 0 0
14 20 2 0 0 0 0
14 36 1 0 0 0 0
15 17 2 0 0 0 0
15 22 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 25 1 0 0 0 0
18 22 2 0 0 0 0
18 27 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
21 23 1 0 0 0 0
21 26 2 0 0 0 0
21 29 1 0 0 0 0
22 40 1 0 0 0 0
24 30 1 0 0 0 0
24 32 1 0 0 0 0
24 41 1 0 0 0 0
25 27 2 0 0 0 0
25 42 1 0 0 0 0
27 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
29 31 2 0 0 0 0
29 46 1 0 0 0 0
30 47 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
31 33 1 0 0 0 0
31 50 1 0 0 0 0
33 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]propanoic acid
4.2 InChl
InChI=1S/C23H19FN2O7/c1-13(23(28)29)32-15-5-4-14(18(24)9-15)11-26-21(27)17-3-2-8-25-22(17)33-16-6-7-19-20(10-16)31-12-30-19/h2-10,13H,11-12H2,1H3,(H,26,27)(H,28,29)/t13-/m1/s1
4.3 InChlKey
CNIGFESSDPOCKS-CYBMUJFWSA-N
4.4 Canonical SMILES
CC(C(=O)O)OC1=CC(=C(C=C1)CNC(=O)C2=C(N=CC=C2)OC3=CC4=C(C=C3)OCO4)F
4.5 lsomeric SMILES
C[C@H](C(=O)O)OC1=CC(=C(C=C1)CNC(=O)C2=C(N=CC=C2)OC3=CC4=C(C=C3)OCO4)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
