3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 0 0 0 0 0 0999 V2000
5.2366 0.2444 -0.3709 S 0 0 0 0 0 0 0 0 0 0 0 0
3.6718 -1.4126 2.9856 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.1378 -3.2455 -0.1359 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9707 4.3702 -0.6067 O 0 5 0 0 0 0 0 0 0 0 0 0
1.8853 2.6934 0.4754 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3142 -3.4652 -1.2977 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5195 0.5954 -1.6464 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8767 0.3524 -0.5281 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2636 -1.1500 -0.6196 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5946 0.4925 0.2249 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9093 3.2198 -0.1107 N 0 3 0 0 0 0 0 0 0 0 0 0
6.5911 -1.5431 -1.5990 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8058 -1.1164 -0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1031 0.9131 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0604 -1.6798 -1.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3376 0.3121 -0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6725 1.0567 -0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2234 -2.0153 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5861 2.3481 -0.9658 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4547 1.2148 0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4300 -1.3770 0.5395 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3961 3.0599 -0.8623 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3053 2.4896 -0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6173 0.5314 0.9972 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5080 -0.2705 0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7597 0.6749 2.3771 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5413 -0.9291 0.9501 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7930 0.0165 3.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6838 -0.7857 2.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4677 -1.7647 0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6141 -1.3613 -0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5126 -2.2707 -1.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6516 -0.1985 -1.3171 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7046 -1.5177 0.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9325 -1.4399 -1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1444 2.0025 -0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1167 0.6915 1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0978 -1.3878 -2.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0431 -2.7734 -1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2378 0.6785 -0.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3915 0.6318 -1.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4302 2.7947 -1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9749 -0.7776 -0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1249 -0.7597 1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1019 -2.1577 0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3563 4.0539 -1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3959 -0.3836 -0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0735 1.2960 2.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9043 0.1281 4.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1696 -2.8089 0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3227 -1.9925 -2.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
1 33 1 0 0 0 0
2 29 1 0 0 0 0
3 18 2 0 0 0 0
4 11 1 0 0 0 0
5 11 2 0 0 0 0
6 32 2 0 0 0 0
7 33 2 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 17 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 18 1 0 0 0 0
10 17 2 0 0 0 0
10 20 1 0 0 0 0
11 23 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 51 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 19 1 0 0 0 0
18 21 1 0 0 0 0
19 22 2 0 0 0 0
19 42 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 23 1 0 0 0 0
22 46 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 47 1 0 0 0 0
26 28 2 0 0 0 0
26 48 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
28 29 1 0 0 0 0
28 49 1 0 0 0 0
30 31 2 0 0 0 0
30 50 1 0 0 0 0
31 32 1 0 0 0 0
M CHG 2 4 -1 11 1
4. 国际命名与标识
4.1 IUPAC Name
(5Z)-5-[[5-[6-(4-acetylpiperazin-1-yl)-3-nitropyridin-2-yl]-2-fluorophenyl]methylidene]-1,3-thiazolidine-2,4-dione
4.2 InChl
InChI=1S/C21H18FN5O5S/c1-12(28)25-6-8-26(9-7-25)18-5-4-16(27(31)32)19(23-18)13-2-3-15(22)14(10-13)11-17-20(29)24-21(30)33-17/h2-5,10-11H,6-9H2,1H3,(H,24,29,30)/b17-11-
4.3 InChlKey
WZGVKWZJGXGNDP-BOPFTXTBSA-N
4.4 Canonical SMILES
CC(=O)N1CCN(CC1)C2=NC(=C(C=C2)[N+](=O)[O-])C3=CC(=C(C=C3)F)C=C4C(=O)NC(=O)S4
4.5 lsomeric SMILES
CC(=O)N1CCN(CC1)C2=NC(=C(C=C2)[N+](=O)[O-])C3=CC(=C(C=C3)F)/C=C\4/C(=O)NC(=O)S4
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
