3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 1 0 0 0 0 0999 V2000
-5.2333 -3.1274 0.1726 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.6105 1.9079 -0.0758 F 0 0 0 0 0 0 0 0 0 0 0 0
3.5708 0.7842 -0.0960 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8785 1.6131 -0.0868 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2263 -2.4025 0.1627 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9165 -0.9964 -1.5919 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0816 -0.6952 0.0260 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0528 -0.3693 0.5913 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2250 0.9892 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5330 1.4086 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5246 1.0360 -1.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5464 1.1521 1.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0022 0.0965 1.6813 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1455 1.2458 -1.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1674 1.3617 1.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7587 -1.2623 -0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6990 0.4992 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0646 0.6871 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8660 -0.4475 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2768 -1.7059 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8929 -1.7749 0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2314 -0.9565 1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0480 0.9092 -2.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0773 1.1276 2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8540 0.6364 1.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3940 -0.7451 2.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5029 0.7875 2.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3933 1.2820 -2.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3543 1.4908 2.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9469 -0.3366 0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3726 -2.7271 0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6910 -2.9722 -0.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 18 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 10 1 0 0 0 0
4 17 1 0 0 0 0
5 16 1 0 0 0 0
5 32 1 0 0 0 0
6 16 2 0 0 0 0
7 17 1 0 0 0 0
7 21 2 0 0 0 0
8 13 1 0 0 0 0
8 16 1 0 0 0 0
8 22 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 14 1 0 0 0 0
11 23 1 0 0 0 0
12 15 2 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 30 1 0 0 0 0
20 21 1 0 0 0 0
21 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[4-(5-chloro-3-fluoropyridin-2-yl)oxyphenoxy]propanoic acid
4.2 InChl
InChI=1S/C14H11ClFNO4/c1-8(14(18)19)20-10-2-4-11(5-3-10)21-13-12(16)6-9(15)7-17-13/h2-8H,1H3,(H,18,19)/t8-/m1/s1
4.3 InChlKey
YUIKUTLBPMDDNQ-MRVPVSSYSA-N
4.4 Canonical SMILES
CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)Cl)F
4.5 lsomeric SMILES
C[C@H](C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)Cl)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
