3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 0 0 0 0 0 0999 V2000
2.6011 -0.9875 -2.7207 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.9803 -0.7467 2.5778 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.9606 2.2526 1.6459 F 0 0 0 0 0 0 0 0 0 0 0 0
3.0590 3.2087 1.1506 F 0 0 0 0 0 0 0 0 0 0 0 0
4.8791 3.8606 0.1319 F 0 0 0 0 0 0 0 0 0 0 0 0
3.9753 1.8212 -0.3721 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7912 -2.2395 -1.0512 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5697 4.1140 -0.5493 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5853 3.1427 -0.0271 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9345 -2.6034 0.9249 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7056 -1.9932 1.0206 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1900 -0.8954 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0680 -1.7253 0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5391 -0.5155 -0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2050 -2.9374 0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5931 -1.6273 0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6696 0.5285 -0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2368 -1.1315 -1.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8449 -1.0253 1.3011 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2240 -1.1830 -1.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7129 -1.1407 1.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9383 -1.4975 -0.6799 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5465 -1.3913 1.6558 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8882 0.8263 -0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0248 -0.0561 -1.3375 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5136 -0.0138 1.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5261 1.7330 -0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4938 -1.5120 -0.6154 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7998 -2.2728 0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1921 1.1718 -0.9193 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7978 -1.1664 -0.9705 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1470 0.1754 -1.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7702 3.0404 -0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2374 2.7863 0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0300 -3.4548 -0.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7086 -3.6497 0.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7258 -1.6268 -2.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5982 -1.5541 2.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2428 -1.6672 -1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2738 -1.4934 2.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1364 0.3582 -2.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0089 0.4335 1.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8717 -2.5885 1.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2396 -2.5633 -0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3429 1.7353 0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9838 1.7024 -1.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8840 -2.0678 2.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4778 2.2118 -1.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5411 -1.9422 -1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1618 0.4442 -1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0803 4.9598 -0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 19 1 0 0 0 0
3 34 1 0 0 0 0
4 34 1 0 0 0 0
5 34 1 0 0 0 0
6 24 1 0 0 0 0
6 34 1 0 0 0 0
7 29 2 0 0 0 0
8 33 1 0 0 0 0
8 51 1 0 0 0 0
9 33 2 0 0 0 0
10 15 1 0 0 0 0
10 29 1 0 0 0 0
10 43 1 0 0 0 0
11 16 1 0 0 0 0
11 29 1 0 0 0 0
11 47 1 0 0 0 0
12 14 1 0 0 0 0
12 18 2 0 0 0 0
12 19 1 0 0 0 0
13 15 1 0 0 0 0
13 20 2 0 0 0 0
13 21 1 0 0 0 0
14 24 1 0 0 0 0
14 28 2 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 22 2 0 0 0 0
16 23 1 0 0 0 0
17 25 2 0 0 0 0
17 26 1 0 0 0 0
17 27 1 0 0 0 0
18 22 1 0 0 0 0
19 23 2 0 0 0 0
20 25 1 0 0 0 0
20 37 1 0 0 0 0
21 26 2 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
24 30 2 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
27 33 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
28 31 1 0 0 0 0
28 44 1 0 0 0 0
30 32 1 0 0 0 0
30 48 1 0 0 0 0
31 32 2 0 0 0 0
31 49 1 0 0 0 0
32 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid
4.2 InChl
InChI=1S/C23H17Cl2F3N2O4/c24-17-10-15(30-22(33)29-12-14-7-5-13(6-8-14)9-20(31)32)11-18(25)21(17)16-3-1-2-4-19(16)34-23(26,27)28/h1-8,10-11H,9,12H2,(H,31,32)(H2,29,30,33)
4.3 InChlKey
ZBAVYJYWRYFFEJ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)C2=C(C=C(C=C2Cl)NC(=O)NCC3=CC=C(C=C3)CC(=O)O)Cl)OC(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
