3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 75 0 0 0 0 0 0 0999 V2000
5.0352 0.9243 -1.1693 S 0 0 0 0 0 0 0 0 0 0 0 0
2.3655 0.9946 -2.3357 S 0 0 0 0 0 0 0 0 0 0 0 0
3.1178 0.3516 -3.4067 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0276 2.4096 -2.4201 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8766 -2.9419 -0.3204 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1837 -3.7963 1.9202 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7161 -2.0160 -2.6245 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2311 -0.2292 1.2941 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9155 0.1080 -2.0813 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6338 -0.5196 -0.4028 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4935 -1.7572 -1.9912 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4321 -0.6902 0.9857 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8207 0.7247 0.9593 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3825 0.7427 0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0593 0.6935 0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3488 0.8524 -0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2375 0.6301 1.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6997 0.6090 0.9205 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3443 0.3603 2.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6734 -1.6305 1.9259 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9000 -0.6115 1.4134 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9353 0.4471 1.8220 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8198 1.6680 0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2620 -0.5309 1.5949 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4977 1.5871 1.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0555 -0.6119 2.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9169 0.3710 0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5212 -1.5624 1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3896 -1.7671 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9119 1.7998 0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9668 -2.5782 1.9945 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3383 2.6622 1.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4800 2.3161 -1.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7822 -1.3048 -2.2665 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3329 4.0409 0.9243 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4745 3.6949 -1.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9009 4.5572 -0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8855 -3.1438 -2.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7734 -2.9193 -1.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4522 -3.9346 -0.8769 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3957 -1.1178 -0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8695 1.1673 1.9633 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4240 1.3759 0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2486 0.5105 2.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7145 1.3474 2.5856 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4242 -0.2251 3.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1884 -2.5943 2.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6645 -1.8403 1.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5935 -1.2082 2.9333 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4691 0.0303 0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3634 -1.6038 1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9984 -0.2047 2.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1433 2.5769 0.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9336 -1.3662 1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1598 2.4310 0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3585 -1.5013 2.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0884 0.6353 -1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3273 -2.2522 2.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7074 2.2836 2.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1412 1.6574 -1.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6711 4.7123 1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1372 4.0969 -2.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1905 -1.0837 -1.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8977 5.6306 -0.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9750 -3.1694 -2.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4414 -3.5711 -2.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6647 -2.3306 -1.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2702 -2.5108 -2.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0775 -3.9477 -1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8638 -3.5009 0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6381 -3.9431 -0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7957 -4.9707 -0.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 16 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 16 1 0 0 0 0
5 29 1 0 0 0 0
5 39 1 0 0 0 0
6 31 2 0 0 0 0
7 34 2 0 0 0 0
8 19 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 34 1 0 0 0 0
9 57 1 0 0 0 0
10 27 2 0 0 0 0
10 29 1 0 0 0 0
11 34 1 0 0 0 0
11 38 1 0 0 0 0
11 63 1 0 0 0 0
12 13 1 0 0 0 0
12 20 1 0 0 0 0
12 21 1 0 0 0 0
12 41 1 0 0 0 0
13 14 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 17 2 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
17 44 1 0 0 0 0
18 23 2 0 0 0 0
18 24 1 0 0 0 0
19 22 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
23 25 1 0 0 0 0
23 53 1 0 0 0 0
24 26 2 0 0 0 0
24 54 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
27 30 1 0 0 0 0
28 29 2 0 0 0 0
28 31 1 0 0 0 0
30 32 2 0 0 0 0
30 33 1 0 0 0 0
31 58 1 0 0 0 0
32 35 1 0 0 0 0
32 59 1 0 0 0 0
33 36 2 0 0 0 0
33 60 1 0 0 0 0
35 37 2 0 0 0 0
35 61 1 0 0 0 0
36 37 1 0 0 0 0
36 62 1 0 0 0 0
37 64 1 0 0 0 0
38 40 1 0 0 0 0
38 65 1 0 0 0 0
38 66 1 0 0 0 0
39 67 1 0 0 0 0
39 68 1 0 0 0 0
39 69 1 0 0 0 0
40 70 1 0 0 0 0
40 71 1 0 0 0 0
40 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-ethyl-3-[3-[4-[(5-formyl-4-methoxy-2-phenylimidazol-1-yl)methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylurea
4.2 InChl
InChI=1S/C29H32N4O5S2/c1-5-30-29(35)32-40(36,37)28-24(16-23(39-28)15-19(2)3)21-13-11-20(12-14-21)17-33-25(18-34)27(38-4)31-26(33)22-9-7-6-8-10-22/h6-14,16,18-19H,5,15,17H2,1-4H3,(H2,30,32,35)
4.3 InChlKey
QTOZBSNPDCWHPV-UHFFFAOYSA-N
4.4 Canonical SMILES
CCNC(=O)NS(=O)(=O)C1=C(C=C(S1)CC(C)C)C2=CC=C(C=C2)CN3C(=C(N=C3C4=CC=CC=C4)OC)C=O
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
