3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 0 0 0 0 0 0999 V2000
6.3163 1.7570 -1.3465 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.2580 -0.1136 -0.2313 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.4088 3.8704 -1.5539 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.3126 2.1080 -2.1835 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.8070 1.9515 -0.6115 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.1192 -3.6093 0.4030 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2427 -3.4191 -0.5240 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0212 -1.5048 0.5177 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1283 0.2086 2.5018 O 0 5 0 0 0 0 0 0 0 0 0 0
6.3729 1.4739 1.2098 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2751 0.6394 0.1840 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5445 -3.9049 -0.0285 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4513 0.6402 1.3706 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.4062 -0.3962 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6970 -1.7407 0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5383 -2.5497 -0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5473 -1.7778 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0385 1.9906 0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7606 3.0203 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9413 -2.2147 -0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0093 -1.2475 -0.6771 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0330 -2.2353 0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0736 2.2676 1.5145 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5152 4.3418 0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8006 2.7445 -1.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7229 -0.7615 0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3195 -0.8055 -1.9631 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8282 3.5891 1.8876 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5490 4.6261 1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7466 0.1666 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3433 0.1225 -2.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0569 0.6086 -1.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4177 -4.1679 0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3103 -5.6779 0.6423 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2667 0.4514 0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5277 1.4835 2.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0649 5.1652 -0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3850 -4.4529 0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2974 -4.4575 -0.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4578 -1.1262 1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7706 -1.1779 -2.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0837 3.8101 2.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3596 5.6548 1.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5722 0.4564 -3.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7985 -3.8171 1.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0974 -3.8489 -0.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2866 -6.1387 0.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9118 -6.0412 -0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6179 -6.0099 1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 14 1 0 0 0 0
2 17 1 0 0 0 0
3 25 1 0 0 0 0
4 25 1 0 0 0 0
5 25 1 0 0 0 0
6 22 1 0 0 0 0
6 33 1 0 0 0 0
7 20 2 0 0 0 0
8 22 2 0 0 0 0
9 13 1 0 0 0 0
10 13 2 0 0 0 0
11 14 1 0 0 0 0
11 18 1 0 0 0 0
11 35 1 0 0 0 0
12 16 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 30 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
15 22 1 0 0 0 0
16 17 2 0 0 0 0
17 20 1 0 0 0 0
18 19 1 0 0 0 0
18 23 2 0 0 0 0
19 24 2 0 0 0 0
19 25 1 0 0 0 0
20 21 1 0 0 0 0
21 26 2 0 0 0 0
21 27 1 0 0 0 0
23 28 1 0 0 0 0
23 36 1 0 0 0 0
24 29 1 0 0 0 0
24 37 1 0 0 0 0
26 30 1 0 0 0 0
26 40 1 0 0 0 0
27 31 2 0 0 0 0
27 41 1 0 0 0 0
28 29 2 0 0 0 0
28 42 1 0 0 0 0
29 43 1 0 0 0 0
30 32 2 0 0 0 0
31 32 1 0 0 0 0
31 44 1 0 0 0 0
33 34 1 0 0 0 0
33 45 1 0 0 0 0
33 46 1 0 0 0 0
34 47 1 0 0 0 0
34 48 1 0 0 0 0
34 49 1 0 0 0 0
M CHG 2 9 -1 13 1
4. 国际命名与标识
4.1 IUPAC Name
ethyl 4-amino-5-(4-chloro-3-nitrobenzoyl)-2-[2-(trifluoromethyl)anilino]thiophene-3-carboxylate
4.2 InChl
InChI=1S/C21H15ClF3N3O5S/c1-2-33-20(30)15-16(26)18(17(29)10-7-8-12(22)14(9-10)28(31)32)34-19(15)27-13-6-4-3-5-11(13)21(23,24)25/h3-9,27H,2,26H2,1H3
4.3 InChlKey
UGKAUCAWOPUFHC-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=C(SC(=C1N)C(=O)C2=CC(=C(C=C2)Cl)[N+](=O)[O-])NC3=CC=CC=C3C(F)(F)F
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
