3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 0 0 0 0 0 0999 V2000
7.2796 0.1840 2.6241 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.0979 -1.4940 0.4237 S 0 0 0 0 0 0 0 0 0 0 0 0
-8.2596 0.2066 -1.1063 O 0 5 0 0 0 0 0 0 0 0 0 0
-10.5067 -2.9717 0.1772 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0251 -2.1468 0.3206 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7839 -0.4403 0.0046 N 0 3 0 0 0 0 0 0 0 0 0 0
-5.0260 0.4285 0.0539 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4798 2.2402 -0.2031 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1101 1.8373 -0.0323 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3104 -0.3648 0.3924 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5838 1.0172 0.0893 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7811 0.0289 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6477 -1.3664 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2797 0.5574 1.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4387 -0.6049 -0.9004 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0806 1.3441 0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9088 -1.2408 0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4478 -2.2285 -0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7133 0.9137 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6636 0.0170 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3851 0.5349 0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1886 2.6223 -0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9249 4.0692 -0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0344 -0.1570 0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4213 -0.4273 0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9551 0.8607 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7546 -0.9277 0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1840 -0.1572 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7524 -0.3902 -1.3281 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9601 -0.1046 1.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1315 -0.5751 -1.4258 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9306 -0.4503 -2.5751 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3391 -0.2895 0.9642 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9249 -0.5248 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9938 -2.0355 -1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3954 -1.9377 0.5326 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0157 -0.0203 1.9179 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1181 1.2242 1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6763 -0.1297 -1.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6359 -1.3264 -1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3775 1.9988 -0.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7164 1.9821 1.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5299 -1.7444 1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6849 -0.5291 0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7057 -2.9653 -0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8401 -1.7296 -1.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8463 -1.0350 0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8361 -3.5877 -0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6137 -1.3157 0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6452 4.6874 0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0133 4.2846 -1.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9194 4.3481 -0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5583 1.7441 -0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5087 1.0000 -0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6047 -0.7603 -2.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5540 -0.5559 -3.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3467 0.4682 -2.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2523 -1.3093 -2.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9719 -0.2536 1.8476 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9987 -0.6691 -0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 24 1 0 0 0 0
2 25 1 0 0 0 0
3 6 1 0 0 0 0
4 18 1 0 0 0 0
4 48 1 0 0 0 0
5 27 2 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 17 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
7 19 1 0 0 0 0
8 19 2 0 0 0 0
8 22 1 0 0 0 0
9 21 1 0 0 0 0
9 22 2 0 0 0 0
10 21 1 0 0 0 0
10 24 1 0 0 0 0
10 49 1 0 0 0 0
11 24 2 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 54 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 47 1 0 0 0 0
22 23 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 53 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 32 1 0 0 0 0
30 33 2 0 0 0 0
31 34 2 0 0 0 0
31 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
33 34 1 0 0 0 0
33 59 1 0 0 0 0
34 60 1 0 0 0 0
M CHG 2 3 -1 6 1
4. 国际命名与标识
4.1 IUPAC Name
N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)-4-oxidopiperazin-4-ium-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
4.2 InChl
InChI=1S/C22H26ClN7O3S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(34-17)27-18-12-19(26-15(2)25-18)29-6-8-30(33,9-7-29)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
4.3 InChlKey
UEFNEEZCTQCRAW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CC[N+](CC4)(CCO)[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
