3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
1.2451 0.0127 3.1567 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.8122 2.0417 1.7146 S 0 0 0 0 0 0 0 0 0 0 0 0
0.7180 -4.7909 1.2554 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.2141 -4.7480 0.2589 F 0 0 0 0 0 0 0 0 0 0 0 0
0.6040 -4.4902 -0.8950 F 0 0 0 0 0 0 0 0 0 0 0 0
5.3971 -0.8240 -0.1416 F 0 0 0 0 0 0 0 0 0 0 0 0
7.4277 -0.0989 -0.4975 F 0 0 0 0 0 0 0 0 0 0 0 0
6.1609 -0.6074 -2.2041 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.8314 3.4995 1.6436 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9685 1.4125 3.0224 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7076 1.2773 -0.9899 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5844 -1.2664 -1.4878 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6103 0.5592 -2.8419 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3453 1.4710 0.9758 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.8299 -0.5015 -0.2273 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2071 2.2754 -0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0727 1.4349 0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6695 2.0107 -0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2188 0.0319 0.8543 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5153 2.2029 -0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6392 0.1838 0.9142 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4816 -0.7083 1.7931 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6184 2.5572 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0778 1.2176 -1.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5600 -2.0843 1.6103 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5244 1.7197 -1.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6483 -0.2993 0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0558 -2.6700 0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0908 0.4685 -0.9960 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9753 2.3111 0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4347 0.9714 -1.6512 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3835 1.5181 -0.7871 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7322 -1.8422 -0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0099 -4.1389 0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1434 -0.0346 -1.8642 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1587 -0.0723 -0.9647 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3668 2.0831 -1.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0961 3.3451 0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0836 3.1768 -0.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3093 -0.4322 1.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3116 3.1753 1.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3498 0.7861 -2.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1015 -2.6971 2.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8541 2.3326 -2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0609 -1.2786 0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7098 2.7387 0.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7391 0.3573 -2.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2329 -2.2417 -1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2937 -1.5966 -2.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 9 2 0 0 0 0
2 10 2 0 0 0 0
2 14 1 0 0 0 0
2 17 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 36 1 0 0 0 0
7 36 1 0 0 0 0
8 36 1 0 0 0 0
11 32 1 0 0 0 0
11 36 1 0 0 0 0
12 35 1 0 0 0 0
12 49 1 0 0 0 0
13 35 2 0 0 0 0
14 16 1 0 0 0 0
14 19 1 0 0 0 0
15 19 1 0 0 0 0
15 33 2 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 23 2 0 0 0 0
18 24 1 0 0 0 0
19 22 2 0 0 0 0
20 26 1 0 0 0 0
20 39 1 0 0 0 0
21 27 2 0 0 0 0
21 40 1 0 0 0 0
22 25 1 0 0 0 0
23 30 1 0 0 0 0
23 41 1 0 0 0 0
24 31 2 0 0 0 0
24 42 1 0 0 0 0
25 28 2 0 0 0 0
25 43 1 0 0 0 0
26 29 2 0 0 0 0
26 44 1 0 0 0 0
27 29 1 0 0 0 0
27 45 1 0 0 0 0
28 33 1 0 0 0 0
28 34 1 0 0 0 0
29 35 1 0 0 0 0
30 32 2 0 0 0 0
30 46 1 0 0 0 0
31 32 1 0 0 0 0
31 47 1 0 0 0 0
33 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid
4.2 InChl
InChI=1S/C21H13ClF6N2O5S/c22-17-9-14(20(23,24)25)10-29-18(17)30(11-12-1-5-15(6-2-12)35-21(26,27)28)36(33,34)16-7-3-13(4-8-16)19(31)32/h1-10H,11H2,(H,31,32)
4.3 InChlKey
IJGQFZYYEHCCIZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1CN(C2=C(C=C(C=N2)C(F)(F)F)Cl)S(=O)(=O)C3=CC=C(C=C3)C(=O)O)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
