3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 0 0 0 0 0 0999 V2000
0.6884 -0.2465 -3.5859 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.9609 4.3112 1.1064 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.9994 -1.7650 0.4079 S 0 0 0 0 0 0 0 0 0 0 0 0
3.8498 3.3759 0.5583 S 0 0 0 0 0 0 0 0 0 0 0 0
1.5097 -1.6742 2.0330 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.4373 -0.3378 -1.4489 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8795 -2.9416 1.2606 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8904 -1.8204 -0.7443 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4251 -0.4243 1.4028 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7439 -2.5206 0.8053 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8969 -2.6879 -0.5194 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9185 -1.0476 2.4423 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6071 1.1309 -0.4758 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3974 -1.3429 -0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2380 0.5821 -0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0397 0.7278 -0.8472 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1589 -0.6688 -1.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8756 -0.7023 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1921 -1.0016 -1.4818 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3245 -1.3471 0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9140 -0.6646 -1.9273 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0463 -1.0103 0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8321 1.6901 0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1374 -1.3474 1.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4355 1.9815 -0.9421 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3646 -1.5739 -1.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2281 2.9438 0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0299 3.0896 -0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2963 0.8969 0.8494 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8681 1.9917 1.5706 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4091 2.4033 -0.7402 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0199 -0.9922 -2.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7767 -1.0295 1.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7707 1.5865 0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2349 -0.5133 2.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5078 2.1189 -1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3579 -1.4475 -2.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5490 4.0608 -0.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0773 -3.2499 1.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4629 -0.1865 2.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1914 -1.6687 3.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5729 2.0472 2.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5866 2.8208 -1.7218 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 27 1 0 0 0 0
3 7 2 0 0 0 0
3 8 2 0 0 0 0
3 9 1 0 0 0 0
3 14 1 0 0 0 0
4 30 1 0 0 0 0
4 31 1 0 0 0 0
5 20 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
9 29 1 0 0 0 0
9 35 1 0 0 0 0
10 11 1 0 0 0 0
10 24 1 0 0 0 0
10 39 1 0 0 0 0
11 26 2 0 0 0 0
12 24 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 29 1 0 0 0 0
13 31 2 0 0 0 0
14 19 1 0 0 0 0
14 20 2 0 0 0 0
15 16 2 0 0 0 0
15 18 1 0 0 0 0
15 23 1 0 0 0 0
16 25 1 0 0 0 0
17 21 1 0 0 0 0
17 22 2 0 0 0 0
18 24 2 0 0 0 0
18 26 1 0 0 0 0
19 21 2 0 0 0 0
19 32 1 0 0 0 0
20 22 1 0 0 0 0
22 33 1 0 0 0 0
23 27 2 0 0 0 0
23 34 1 0 0 0 0
25 28 2 0 0 0 0
25 36 1 0 0 0 0
26 37 1 0 0 0 0
27 28 1 0 0 0 0
28 38 1 0 0 0 0
29 30 2 0 0 0 0
30 42 1 0 0 0 0
31 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
4.2 InChl
InChI=1S/C18H12Cl2FN5O3S2/c19-9-1-2-14(10(3-9)11-6-24-25-18(11)22)29-15-5-13(21)16(4-12(15)20)31(27,28)26-17-7-30-8-23-17/h1-8,26H,(H3,22,24,25)
4.3 InChlKey
ZYSCOUXLBXGGIM-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1Cl)C2=C(NN=C2)N)OC3=CC(=C(C=C3Cl)S(=O)(=O)NC4=CSC=N4)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
