3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 70 0 0 0 0 0 0 0999 V2000
0.8320 -3.0008 2.2237 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.8765 -1.9533 -2.0327 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.6491 -0.9937 2.8080 S 0 0 0 0 0 0 0 0 0 0 0 0
4.5504 2.7927 0.9597 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.9582 -0.3686 2.8383 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1180 -1.6112 4.0079 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2412 -0.4953 0.0393 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1306 3.6535 -1.8830 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6067 1.8965 -0.0952 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1317 0.7605 1.2040 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5098 0.1263 2.1656 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2769 2.6679 -0.1256 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9628 -5.1712 -1.5556 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9122 -5.2138 -2.6261 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2990 -4.7436 -2.9541 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8707 -4.1473 -0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7110 -4.0452 0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9448 -3.2905 -0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6253 -3.0863 1.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8592 -2.3316 0.7735 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6994 -2.2295 1.5418 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4998 3.4357 -0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7151 0.6346 0.8451 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8088 1.4628 0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5430 2.9277 0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1992 4.9139 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0330 3.2657 -1.7029 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0216 1.9676 -0.6888 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1662 0.3112 -0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1867 2.8497 -0.9560 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1403 1.6443 -1.7205 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0465 0.8161 -1.4696 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4990 0.0273 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3542 -0.5548 -1.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9059 1.1578 0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0233 1.1244 -0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1681 1.7063 0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6163 -0.0061 -1.3700 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3734 1.7089 -0.9067 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3762 1.3914 0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3620 -6.1364 -1.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6089 -6.1858 -2.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1223 -4.4721 -2.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4263 -3.6910 -3.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9269 -5.4001 -3.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1237 -4.7171 0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8555 -3.3612 -0.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7136 -1.6803 0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4743 -0.0602 2.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2750 1.9316 0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4810 3.4885 0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1805 3.0230 1.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7689 1.8682 0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7471 5.0497 0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1189 5.5098 -0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5137 5.3507 -0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0326 3.7072 -1.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1159 2.2057 -1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4133 3.7515 -2.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4489 1.7479 1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2930 2.0220 -2.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6216 0.5664 -2.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2588 1.6194 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2844 -0.4608 -2.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2889 2.7991 -0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7814 1.3398 -1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2551 1.6916 0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 34 1 0 0 0 0
3 5 2 0 0 0 0
3 6 2 0 0 0 0
3 11 1 0 0 0 0
3 21 1 0 0 0 0
4 37 1 0 0 0 0
7 29 1 0 0 0 0
7 33 1 0 0 0 0
8 30 2 0 0 0 0
9 40 1 0 0 0 0
9 67 1 0 0 0 0
10 40 2 0 0 0 0
11 23 1 0 0 0 0
11 49 1 0 0 0 0
12 22 1 0 0 0 0
12 30 1 0 0 0 0
12 50 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 41 1 0 0 0 0
14 15 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 46 1 0 0 0 0
18 20 2 0 0 0 0
18 47 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 48 1 0 0 0 0
22 25 1 0 0 0 0
22 26 1 0 0 0 0
22 27 1 0 0 0 0
23 24 1 0 0 0 0
23 29 2 0 0 0 0
24 28 2 0 0 0 0
24 60 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
29 32 1 0 0 0 0
31 32 2 0 0 0 0
31 61 1 0 0 0 0
32 62 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
34 38 1 0 0 0 0
35 37 2 0 0 0 0
35 63 1 0 0 0 0
36 37 1 0 0 0 0
36 38 2 0 0 0 0
36 39 1 0 0 0 0
38 64 1 0 0 0 0
39 40 1 0 0 0 0
39 65 1 0 0 0 0
39 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[4-(tert-butylcarbamoyl)-2-[(2-chloro-4-cyclopropylphenyl)sulfonylamino]phenoxy]-5-chloro-2-fluorophenyl]acetic acid
4.2 InChl
InChI=1S/C28H27Cl2FN2O6S/c1-28(2,3)32-27(36)17-6-8-23(39-24-14-21(31)18(11-19(24)29)13-26(34)35)22(12-17)33-40(37,38)25-9-7-16(10-20(25)30)15-4-5-15/h6-12,14-15,33H,4-5,13H2,1-3H3,(H,32,36)(H,34,35)
4.3 InChlKey
PFWVGKROPKKEDW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)NC(=O)C1=CC(=C(C=C1)OC2=C(C=C(C(=C2)F)CC(=O)O)Cl)NS(=O)(=O)C3=C(C=C(C=C3)C4CC4)Cl
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
