3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
0.1184 -0.9365 1.8222 S 0 0 0 0 0 0 0 0 0 0 0 0
6.2372 1.0739 0.2062 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.6770 -2.7935 -1.1499 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.2612 -2.7508 0.3386 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.5866 -1.8626 -1.6130 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.9700 2.9234 -1.2556 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4110 -3.0713 -0.0496 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6023 -1.1405 0.0901 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4315 0.8216 0.1159 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8290 1.0185 0.1098 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5103 -0.1658 0.6821 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1872 2.1437 -0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3363 2.0921 -0.6131 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8024 2.3691 -1.8487 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4719 3.2987 0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2236 0.2628 0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7147 0.1814 0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2291 0.7610 0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8777 0.9486 0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7999 -1.2084 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7568 -0.4454 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0687 1.7160 0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1242 -0.6971 -0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1259 0.3263 0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0480 -1.8306 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2112 -1.0635 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4360 1.4645 0.9119 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9638 0.2579 0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6546 -2.0008 -0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5106 -1.7164 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3701 0.0240 0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8905 2.4664 -1.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4168 3.2866 -2.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5612 1.5413 -2.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0377 3.1057 1.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0337 4.2348 0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5368 3.4875 0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8715 2.0258 0.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9273 -1.8389 -0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0973 -1.1783 -0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6705 2.6580 1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0685 -2.9135 -0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0763 2.2191 1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2923 -3.5019 -0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 24 1 0 0 0 0
3 29 1 0 0 0 0
4 29 1 0 0 0 0
5 29 1 0 0 0 0
6 13 2 0 0 0 0
7 30 1 0 0 0 0
7 44 1 0 0 0 0
8 30 2 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
11 31 3 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 24 1 0 0 0 0
19 38 1 0 0 0 0
20 25 2 0 0 0 0
20 39 1 0 0 0 0
21 23 1 0 0 0 0
21 40 1 0 0 0 0
22 27 2 0 0 0 0
22 41 1 0 0 0 0
23 28 2 0 0 0 0
23 29 1 0 0 0 0
24 26 2 0 0 0 0
25 26 1 0 0 0 0
25 42 1 0 0 0 0
26 30 1 0 0 0 0
27 28 1 0 0 0 0
27 43 1 0 0 0 0
28 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoic acid
4.2 InChl
InChI=1S/C20H13F4N3O3S/c1-19(2)17(30)26(11-4-3-10(9-25)14(7-11)20(22,23)24)18(31)27(19)12-5-6-13(16(28)29)15(21)8-12/h3-8H,1-2H3,(H,28,29)
4.3 InChlKey
MECDPCCFIDQBBP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C(=O)N(C(=S)N1C2=CC(=C(C=C2)C(=O)O)F)C3=CC(=C(C=C3)C#N)C(F)(F)F)C
4.5 lsomeric SMILES
-
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
