3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
-3.0987 2.2835 -1.9852 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.6627 2.0850 0.4110 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.4607 -1.4577 -0.0131 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.9704 -1.3589 -1.3733 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3132 -2.7657 0.6104 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1470 2.5881 0.4312 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0377 0.5396 0.1131 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0335 -1.0014 -1.3320 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9266 -0.6258 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4733 0.6985 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6403 0.3802 -0.8747 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9864 -0.9697 1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3111 0.8900 0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4136 1.0424 -0.8262 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7598 -0.3076 1.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6431 0.2635 0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1541 1.3773 0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2949 -0.0877 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5252 -0.4986 1.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6755 2.2189 0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0074 1.5925 0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6336 -0.7842 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0236 2.5702 0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1104 -1.4886 1.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0591 -2.4794 0.8074 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9565 -1.9723 -1.5141 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4955 -2.7320 -0.4885 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3720 0.6578 -1.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1916 -1.7448 1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0417 -0.5830 1.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0057 -1.1235 -0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2207 -0.4485 -0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5962 0.5161 0.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1135 -0.4932 2.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5116 -0.9672 1.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9748 3.0323 0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2915 3.6103 0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7652 -1.2855 2.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4578 -3.0535 1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2635 -2.1300 -2.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2342 -3.4994 -0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 21 1 0 0 0 0
3 4 2 0 0 0 0
3 5 2 0 0 0 0
3 9 1 0 0 0 0
3 19 1 0 0 0 0
6 17 2 0 0 0 0
7 13 1 0 0 0 0
7 17 1 0 0 0 0
7 32 1 0 0 0 0
8 22 1 0 0 0 0
8 26 2 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
10 17 1 0 0 0 0
11 14 1 0 0 0 0
11 28 1 0 0 0 0
12 15 2 0 0 0 0
12 29 1 0 0 0 0
13 18 2 0 0 0 0
13 20 1 0 0 0 0
15 30 1 0 0 0 0
16 18 1 0 0 0 0
16 21 2 0 0 0 0
16 22 1 0 0 0 0
18 31 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 23 2 0 0 0 0
20 36 1 0 0 0 0
21 23 1 0 0 0 0
22 24 2 0 0 0 0
23 37 1 0 0 0 0
24 25 1 0 0 0 0
24 38 1 0 0 0 0
25 27 2 0 0 0 0
25 39 1 0 0 0 0
26 27 1 0 0 0 0
26 40 1 0 0 0 0
27 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-methylsulfonylbenzamide
4.2 InChl
InChI=1S/C19H14Cl2N2O3S/c1-27(25,26)13-6-7-14(17(21)11-13)19(24)23-12-5-8-16(20)15(10-12)18-4-2-3-9-22-18/h2-11H,1H3,(H,23,24)
4.3 InChlKey
BPQMGSKTAYIVFO-UHFFFAOYSA-N
4.4 Canonical SMILES
CS(=O)(=O)C1=CC(=C(C=C1)C(=O)NC2=CC(=C(C=C2)Cl)C3=CC=CC=N3)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
