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
-4.1782 -4.0710 0.0361 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.5694 -0.8183 0.0032 S 0 0 0 0 0 0 0 0 0 0 0 0
5.0512 -1.3479 1.2708 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0773 -1.3637 -1.2481 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5715 -0.1345 -0.0159 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9468 3.2065 1.2009 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0426 -1.1072 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4013 -1.1999 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8266 -0.9287 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2205 -0.0825 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7404 -1.0789 -1.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7369 -1.0461 1.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1323 -0.9897 -1.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1289 -0.9569 1.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6944 1.2662 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0075 -2.4512 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9008 0.9289 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4326 1.9186 -1.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3948 -2.5454 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4367 1.9477 1.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1249 -1.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9282 3.2143 -1.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7047 3.8086 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1643 5.1989 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2144 -1.1242 -2.1577 H 1 0 0 0 0 0 0 0 0 0 0 0
0.2083 -1.0654 2.1591 H 1 0 0 0 0 0 0 0 0 0 0 0
2.6552 -0.9626 -2.1581 H 1 0 0 0 0 0 0 0 0 0 0 0
2.6483 -0.9033 2.1622 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.4026 -3.3557 0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9840 1.0686 -0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4734 1.3595 -0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4634 1.3854 0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6168 1.4311 -2.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6199 1.4947 2.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2107 -1.3741 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7199 3.7336 -2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8480 5.8928 -0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0411 5.5329 1.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8141 5.2461 -0.4194 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 4 25 2 26 2 27 2 28 2
4. 国际命名与标识
4.1 IUPAC Name
5-chloro-2-(6-methylpyridin-3-yl)-3-(2,3,5,6-tetradeuterio-4-methylsulfonylphenyl)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/i5D,6D,7D,8D
4.3 InChlKey
MNJVRJDLRVPLFE-KDWZCNHSSA-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]C1=C(C(=C(C(=C1C2=C(N=CC(=C2)Cl)C3=CN=C(C=C3)C)[2H])[2H])S(=O)(=O)C)[2H]
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
