3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
-6.0158 -0.1468 -0.5535 S 0 0 1 0 0 0 0 0 0 0 0 0
1.8176 -4.2629 0.1823 F 0 0 0 0 0 0 0 0 0 0 0 0
6.4240 0.4621 -0.4770 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5391 0.5893 -1.7442 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7404 0.0925 0.7419 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9129 0.5542 0.5243 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0900 -0.6598 0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0879 1.6224 0.4752 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7112 1.1605 0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7387 -0.3019 0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3880 0.4854 0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3911 1.9134 0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4697 -1.9941 0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2509 -1.2584 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4392 3.0672 0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7627 1.4106 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4786 -2.9665 0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1303 -2.6016 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0773 0.5217 -0.6494 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2631 1.2534 -1.2680 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5286 1.1039 1.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3452 0.4641 -0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5627 0.7772 -1.4417 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8282 0.6276 0.9551 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6159 -1.9135 -0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6883 -0.4187 1.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7396 1.3438 1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3247 2.9976 0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5061 -2.2961 0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3011 -1.0475 -0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5172 3.2211 0.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9545 3.5203 1.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1209 3.6078 -0.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6229 -3.3751 -0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6633 1.4935 -2.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1366 1.2260 2.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9514 0.6548 -2.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4154 0.3860 1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9030 0.4813 -1.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9916 -2.1148 -1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5488 -2.4757 -0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0954 -2.2156 0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
1 22 1 0 0 0 0
1 25 1 0 0 0 0
2 17 1 0 0 0 0
3 19 1 0 0 0 0
3 39 1 0 0 0 0
4 19 2 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 11 1 0 0 0 0
7 10 2 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
10 14 1 0 0 0 0
11 19 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 16 1 0 0 0 0
12 28 1 0 0 0 0
13 17 2 0 0 0 0
13 29 1 0 0 0 0
14 18 2 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 18 1 0 0 0 0
18 34 1 0 0 0 0
20 23 1 0 0 0 0
20 35 1 0 0 0 0
21 24 2 0 0 0 0
21 36 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid
4.2 InChl
InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-
4.3 InChlKey
MLKXDPUZXIRXEP-MFOYZWKCSA-N
4.4 Canonical SMILES
CC1=C(C2=C(C1=CC3=CC=C(C=C3)S(=O)C)C=CC(=C2)F)CC(=O)O
4.5 lsomeric SMILES
CC\1=C(C2=C(/C1=C\C3=CC=C(C=C3)S(=O)C)C=CC(=C2)F)CC(=O)O
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
