3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 1 0 0 0 0 0999 V2000
3.4740 -2.2096 1.2110 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.8278 -0.5082 0.5172 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4016 -1.8704 -0.5684 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4692 2.5423 -0.4652 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6394 0.4155 -1.2393 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0998 2.9104 0.1547 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1317 0.8829 0.6083 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5365 -0.8439 0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0879 -1.5278 -0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5188 -0.4530 1.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2306 -1.5795 -0.8958 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1954 -0.7977 0.8447 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9072 -1.9244 -1.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6871 1.1521 1.9959 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3505 -0.9059 -0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1445 1.2238 -0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3969 -1.0869 0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2762 0.2646 -1.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3688 -0.0976 0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2479 1.2542 -1.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2943 1.0729 -0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2901 2.0862 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2455 1.5038 0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7407 0.1089 2.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0191 -1.8861 -1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5756 -0.4994 1.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6705 -2.4967 -2.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6036 0.5759 2.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9235 2.2113 2.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9739 0.8503 2.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4730 0.4169 -1.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1782 -0.2539 1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1774 2.1602 -1.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1327 2.7551 -1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
3 9 1 0 0 0 0
3 15 1 0 0 0 0
4 16 1 0 0 0 0
4 34 1 0 0 0 0
5 16 2 0 0 0 0
6 22 3 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
7 23 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
11 13 2 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 31 1 0 0 0 0
19 21 2 0 0 0 0
19 32 1 0 0 0 0
20 21 1 0 0 0 0
20 33 1 0 0 0 0
21 22 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoic acid
4.2 InChl
InChI=1S/C16H12FNO4/c1-10(16(19)20)21-12-3-5-13(6-4-12)22-15-7-2-11(9-18)8-14(15)17/h2-8,10H,1H3,(H,19,20)/t10-/m1/s1
4.3 InChlKey
ROBSGBGTWRRYSK-SNVBAGLBSA-N
4.4 Canonical SMILES
CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=C2)C#N)F
4.5 lsomeric SMILES
C[C@H](C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=C2)C#N)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
