3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
-4.1816 -4.0676 -0.0385 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.5697 -0.8186 -0.0017 S 0 0 0 0 0 0 0 0 0 0 0 0
5.0549 -1.3826 1.2497 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0747 -1.3292 -1.2688 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5719 -0.1317 0.0149 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9457 3.2047 -1.1997 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0427 -1.1070 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4012 -1.1985 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8269 -0.9296 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2209 -0.0806 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7377 -1.0464 -1.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7400 -1.0788 1.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1297 -0.9577 -1.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1320 -0.9901 1.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6939 1.2675 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0096 -2.4495 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9004 0.9288 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4330 1.9157 1.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3969 -2.5427 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4367 1.9463 -1.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1261 -1.3646 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9274 3.2109 1.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7032 3.8059 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1607 5.1954 -0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2096 -1.0658 -2.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2136 -1.1234 2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6504 -0.9050 -2.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6536 -0.9621 2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4055 -3.3546 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4650 1.3605 0.9247 H 1 0 0 0 0 0 0 0 0 0 0 0
5.9835 1.0687 0.0269 H 1 0 0 0 0 0 0 0 0 0 0 0
4.4706 1.3839 -0.8729 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.6179 1.4274 2.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6204 1.4939 -2.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2119 -1.3701 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7187 3.7293 2.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0379 5.5304 -1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8428 5.8899 0.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8182 5.2406 0.4212 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 3 2 0 0 0 0
2 4 2 0 0 0 0
2 9 1 0 0 0 0
2 17 1 0 0 0 0
5 10 1 0 0 0 0
5 21 2 0 0 0 0
6 20 1 0 0 0 0
6 23 2 0 0 0 0
7 8 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
8 10 2 0 0 0 0
8 16 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
12 14 2 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
15 18 1 0 0 0 0
15 20 2 0 0 0 0
16 19 2 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 22 2 0 0 0 0
18 33 1 0 0 0 0
19 21 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
22 23 1 0 0 0 0
22 36 1 0 0 0 0
23 24 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
M ISO 3 30 2 31 2 32 2
4. 国际命名与标识
4.1 IUPAC Name
5-chloro-2-(6-methylpyridin-3-yl)-3-[4-(trideuteriomethylsulfonyl)phenyl]pyridine
4.2 InChl
InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3/i2D3
4.3 InChlKey
MNJVRJDLRVPLFE-BMSJAHLVSA-N
4.4 Canonical SMILES
CC1=NC=C(C=C1)C2=C(C=C(C=N2)Cl)C3=CC=C(C=C3)S(=O)(=O)C
4.5 lsomeric SMILES
[2H]C([2H])([2H])S(=O)(=O)C1=CC=C(C=C1)C2=C(N=CC(=C2)Cl)C3=CN=C(C=C3)C
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
