3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 69 0 1 0 0 0 0 0999 V2000
0.8110 2.5194 2.0934 S 0 0 0 0 0 0 0 0 0 0 0 0
4.8411 1.4614 -2.7885 F 0 0 0 0 0 0 0 0 0 0 0 0
3.0084 0.3288 -3.0827 F 0 0 0 0 0 0 0 0 0 0 0 0
3.2493 1.5550 -1.3103 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.4458 -1.8085 0.1167 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8839 -0.9466 0.7588 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6760 -3.3302 1.3261 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7129 -0.1005 2.4708 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4241 1.9450 3.4866 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2917 5.2846 -0.4545 O 0 5 0 0 0 0 0 0 0 0 0 0
-2.4279 4.2602 -2.1932 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4849 2.6161 0.6286 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0659 4.2435 -1.1146 N 0 3 0 0 0 0 0 0 0 0 0 0
-4.0792 -4.1174 -0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5258 -5.5246 0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3925 -3.9278 -1.8383 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5726 -3.9742 -0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2550 -1.1837 -0.6062 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8374 -3.0686 0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7529 -1.3544 -0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0869 -0.7383 0.8181 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5496 0.5690 0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5366 -0.4580 -1.4190 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7773 2.2087 0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2811 0.2204 1.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5078 -2.4049 -1.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2769 0.9935 0.6961 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3256 1.8981 0.9734 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3513 -2.4272 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0466 0.6628 0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5505 2.9994 -0.6224 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8055 1.1344 1.9349 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3228 1.3599 -0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9187 -0.6344 -1.4846 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8233 2.5750 -1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9189 0.6978 -2.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7334 -2.6036 -0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5172 -1.7073 -0.8237 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0127 1.0652 2.6945 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9441 -0.2878 3.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3268 -5.6976 1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6013 -5.6657 -0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9998 -6.2995 -0.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0440 -2.9550 -2.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4719 -3.9753 -2.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9104 -4.7010 -2.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3433 -4.0538 0.9736 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1961 -3.0027 -0.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0059 -4.7501 -0.6219 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9136 -0.3491 -1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1711 -0.7971 0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8907 -0.8275 1.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6673 -3.2868 -0.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8051 -2.6495 -2.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4277 -2.2200 -1.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6951 0.3722 1.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7618 -3.1299 0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4458 3.6164 0.8141 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5310 0.0993 -0.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3152 1.0406 -0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5495 0.0509 -2.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4376 3.1803 -1.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1998 -3.4367 0.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5935 -1.8443 -0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3091 -1.2962 2.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7841 -0.1900 4.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6846 0.4377 2.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
1 32 1 0 0 0 0
2 36 1 0 0 0 0
3 36 1 0 0 0 0
4 36 1 0 0 0 0
5 19 1 0 0 0 0
5 21 1 0 0 0 0
6 18 1 0 0 0 0
6 25 1 0 0 0 0
7 19 2 0 0 0 0
8 39 1 0 0 0 0
8 40 1 0 0 0 0
9 39 2 0 0 0 0
10 13 1 0 0 0 0
11 13 2 0 0 0 0
12 24 1 0 0 0 0
12 28 1 0 0 0 0
12 58 1 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 19 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 20 1 0 0 0 0
18 26 1 0 0 0 0
18 50 1 0 0 0 0
20 23 1 0 0 0 0
20 29 2 0 0 0 0
21 22 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 27 2 0 0 0 0
22 33 1 0 0 0 0
23 34 2 0 0 0 0
23 36 1 0 0 0 0
24 27 1 0 0 0 0
24 31 2 0 0 0 0
25 30 1 0 0 0 0
25 32 2 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
28 30 2 0 0 0 0
29 37 1 0 0 0 0
29 57 1 0 0 0 0
30 59 1 0 0 0 0
31 35 1 0 0 0 0
32 39 1 0 0 0 0
33 35 2 0 0 0 0
33 60 1 0 0 0 0
34 38 1 0 0 0 0
34 61 1 0 0 0 0
35 62 1 0 0 0 0
37 38 2 0 0 0 0
37 63 1 0 0 0 0
38 64 1 0 0 0 0
40 65 1 0 0 0 0
40 66 1 0 0 0 0
40 67 1 0 0 0 0
M CHG 2 10 -1 13 1
4. 国际命名与标识
4.1 IUPAC Name
methyl 5-[5-(2,2-dimethylpropanoyloxymethyl)-2-nitroanilino]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate
4.2 InChl
InChI=1S/C27H27F3N2O7S/c1-15(17-8-6-7-9-18(17)27(28,29)30)39-21-13-22(40-23(21)24(33)37-5)31-19-12-16(10-11-20(19)32(35)36)14-38-25(34)26(2,3)4/h6-13,15,31H,14H2,1-5H3/t15-/m1/s1
4.3 InChlKey
HHSSESJKGVKCQD-OAHLLOKOSA-N
4.4 Canonical SMILES
CC(C1=CC=CC=C1C(F)(F)F)OC2=C(SC(=C2)NC3=C(C=CC(=C3)COC(=O)C(C)(C)C)[N+](=O)[O-])C(=O)OC
4.5 lsomeric SMILES
C[C@H](C1=CC=CC=C1C(F)(F)F)OC2=C(SC(=C2)NC3=C(C=CC(=C3)COC(=O)C(C)(C)C)[N+](=O)[O-])C(=O)OC
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
