3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 0 0 0 0 0 0999 V2000
-6.0890 0.0054 -2.5425 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.8285 -0.2568 2.5747 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.1651 -2.3575 -2.4207 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.5725 0.8787 0.2117 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.8046 0.5665 1.5052 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.4570 -0.9256 -0.0517 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0118 0.0916 1.3476 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2645 2.1005 -0.1502 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4205 4.1796 -0.1593 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9036 -2.1528 -0.1033 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1534 2.2315 1.1310 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4531 -0.1314 -1.1634 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6248 -5.1891 2.8574 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8717 1.2705 0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3052 3.3156 1.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1880 1.8917 0.9305 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2228 2.4999 0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0955 0.4608 1.3191 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3060 2.3907 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7536 0.7714 1.5394 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9642 2.7013 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8611 3.3174 0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4264 1.1465 0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8705 3.1009 -0.8811 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2775 0.3944 -0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7216 2.3486 -1.6907 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9251 0.9954 -1.4208 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1525 -1.5311 -1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1976 -2.1964 -2.4851 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3409 -1.7434 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8514 -2.0889 -3.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1337 -2.6611 0.9620 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4228 -1.6496 -1.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0084 -3.4851 0.9459 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2973 -2.4735 -1.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0901 -3.3913 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7967 -4.4254 2.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3583 2.9651 2.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6485 4.3576 1.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5283 -0.4161 1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8927 3.0296 -0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6110 3.5834 -0.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6662 1.5997 1.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6776 0.2976 -2.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7187 4.1540 -1.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2173 2.8337 -2.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9841 -1.7418 -3.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4646 -3.2493 -2.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5685 -1.0424 -3.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8805 -2.5847 -4.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0676 -2.5599 -2.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8552 -2.7259 1.7736 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5803 -0.9507 -1.9314 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2114 -4.0333 -0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 20 1 0 0 0 0
3 35 1 0 0 0 0
4 7 2 0 0 0 0
4 8 2 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
5 23 1 0 0 0 0
6 25 1 0 0 0 0
6 30 1 0 0 0 0
9 22 2 0 0 0 0
10 28 2 0 0 0 0
11 16 1 0 0 0 0
11 22 1 0 0 0 0
11 43 1 0 0 0 0
12 28 1 0 0 0 0
12 44 1 0 0 0 0
13 37 3 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 17 1 0 0 0 0
15 22 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 23 2 0 0 0 0
17 24 1 0 0 0 0
18 20 1 0 0 0 0
18 40 1 0 0 0 0
19 21 2 0 0 0 0
19 41 1 0 0 0 0
21 42 1 0 0 0 0
23 25 1 0 0 0 0
24 26 2 0 0 0 0
24 45 1 0 0 0 0
25 27 2 0 0 0 0
26 27 1 0 0 0 0
26 46 1 0 0 0 0
28 29 1 0 0 0 0
29 31 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
30 32 1 0 0 0 0
30 33 2 0 0 0 0
31 49 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
32 34 2 0 0 0 0
32 52 1 0 0 0 0
33 35 1 0 0 0 0
33 53 1 0 0 0 0
34 36 1 0 0 0 0
34 37 1 0 0 0 0
35 36 2 0 0 0 0
36 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-chlorophenyl]sulfonylpropanamide
4.2 InChl
InChI=1S/C24H17BrCl2FN3O5S/c1-2-21(32)31-37(34,35)17-4-6-20(19(27)11-17)30-22(33)9-14-3-5-18(25)24(23(14)28)36-16-8-13(12-29)7-15(26)10-16/h3-8,10-11H,2,9H2,1H3,(H,30,33)(H,31,32)
4.3 InChlKey
ULTDEARCBRNRGR-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(=O)NS(=O)(=O)C1=CC(=C(C=C1)NC(=O)CC2=C(C(=C(C=C2)Br)OC3=CC(=CC(=C3)C#N)Cl)F)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
