3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 67 0 0 0 0 0 0 0999 V2000
-5.4629 -0.0420 1.0027 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.9115 -0.3140 2.3547 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4237 0.1974 -0.0567 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3677 1.8168 -1.2316 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6585 -0.0222 -0.1486 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4261 -2.1068 -0.2353 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6354 -0.4759 0.6386 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9795 2.9720 0.2128 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3239 1.2325 1.0295 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9949 0.0665 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3667 -1.3401 -0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4504 -1.2466 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7586 1.0428 -0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0066 -1.8091 -0.7113 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8190 1.1417 0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7985 -1.5003 0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0308 3.1624 -0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0692 1.4248 0.9316 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5658 1.7057 -1.4160 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9916 4.3010 -0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1390 0.7854 0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1702 2.4896 0.8689 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6670 2.7705 -1.4788 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4222 3.8761 -0.7572 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7544 -1.8319 -2.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3927 -2.8666 0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1191 1.8622 1.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9176 2.0043 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4487 -1.3910 0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8029 -2.1617 1.4291 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3192 -1.6523 -0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8610 -3.5042 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0028 -3.2266 1.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5192 -2.7171 -1.2899 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0068 -4.6433 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8829 -2.8296 -0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2306 -1.2125 -0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4632 2.1627 0.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2174 0.9090 1.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1053 1.4124 -2.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6441 5.0352 -1.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9941 4.8324 0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3628 2.7856 1.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5181 3.2857 -2.4240 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0724 4.7570 -0.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4501 3.4084 -1.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4821 -2.4738 -2.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2471 -2.2209 -2.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8263 -0.8321 -2.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2660 -3.3059 -0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9022 -3.5112 1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4629 -2.8398 0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8166 2.3799 1.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1197 1.4477 1.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1827 2.5876 0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7341 3.0966 1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9291 1.4846 1.9443 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8960 -1.9565 2.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8183 -1.0498 -1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4946 -3.8328 1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4168 -2.9231 -2.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5830 -5.5737 -0.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1348 -4.7563 -0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6275 -4.4859 -1.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 9 1 0 0 0 0
1 29 1 0 0 0 0
4 28 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
6 11 2 0 0 0 0
6 12 1 0 0 0 0
7 16 2 0 0 0 0
7 21 1 0 0 0 0
8 24 1 0 0 0 0
8 28 1 0 0 0 0
8 56 1 0 0 0 0
9 28 1 0 0 0 0
9 57 1 0 0 0 0
10 12 2 0 0 0 0
10 15 1 0 0 0 0
11 14 1 0 0 0 0
12 16 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 25 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 21 2 0 0 0 0
15 38 1 0 0 0 0
16 26 1 0 0 0 0
17 20 1 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
18 22 1 0 0 0 0
18 39 1 0 0 0 0
19 23 2 0 0 0 0
19 40 1 0 0 0 0
20 24 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 27 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 33 1 0 0 0 0
30 58 1 0 0 0 0
31 34 2 0 0 0 0
31 59 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
32 35 1 0 0 0 0
33 60 1 0 0 0 0
34 61 1 0 0 0 0
35 62 1 0 0 0 0
35 63 1 0 0 0 0
35 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2-[4-(2-ethyl-4,6-dimethylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea
4.2 InChl
InChI=1S/C26H29N5O3S/c1-5-24-29-25-19(4)28-18(3)16-23(25)31(24)21-10-8-20(9-11-21)14-15-27-26(32)30-35(33,34)22-12-6-17(2)7-13-22/h6-13,16H,5,14-15H2,1-4H3,(H2,27,30,32)
4.3 InChlKey
HZVLFTCYCLXTGV-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=NC2=C(N1C3=CC=C(C=C3)CCNC(=O)NS(=O)(=O)C4=CC=C(C=C4)C)C=C(N=C2C)C
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
