3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 76 0 0 0 0 0 0 0999 V2000
-0.5542 2.8475 1.8500 S 0 0 0 0 0 0 0 0 0 0 0 0
2.3133 -3.5573 -0.3859 S 0 0 0 0 0 0 0 0 0 0 0 0
7.8596 -1.8291 1.0769 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1722 0.5263 -0.8187 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9852 -0.2059 -0.2808 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0555 1.9514 2.2324 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1057 2.9047 -0.6771 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0267 1.3653 -0.3516 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1561 -1.2593 -0.1349 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3887 -0.6130 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3576 -0.8218 -1.4495 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3010 -2.0788 -0.7435 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9647 -2.2169 -1.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8265 1.2406 -0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4821 1.6503 0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4740 2.0804 -0.5813 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2206 1.6084 1.6384 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2383 2.4513 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1135 2.3597 1.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1605 3.1437 0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1617 3.6296 -0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7003 -2.2726 -0.9461 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2119 2.7514 -0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2657 -2.1496 -0.6162 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6141 -2.0011 0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4825 -1.0278 -0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3785 5.0070 -0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0923 -2.0766 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9828 0.3665 -0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9530 -2.5569 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4790 3.2507 -0.6789 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6457 5.5063 -0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6959 4.6282 -0.7132 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3130 -3.1836 0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5360 -4.5116 -0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3131 -2.4613 0.8679 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7594 -5.1173 0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5365 -3.0669 1.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2540 -1.8673 0.8047 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7596 -4.3950 0.7908 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9377 -0.0517 -1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9005 -0.4868 0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2672 -0.8674 -1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6160 -0.2982 -2.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1400 -2.3718 -1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3114 -2.7248 0.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3249 -2.9270 -0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0928 -2.5870 -2.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5800 1.6899 0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0080 1.6912 -1.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6287 2.1297 -1.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9865 1.2771 2.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9222 -3.2777 -1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9568 -1.5952 -1.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4037 -1.0244 0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4004 -2.7286 1.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5714 5.7068 0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0857 1.0431 -0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3319 -1.3259 -0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3344 -3.0707 -0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3461 2.6483 -0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8145 6.5789 -0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6817 5.0187 -0.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1886 -5.1207 -0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1630 -1.4252 1.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9365 -6.1492 -0.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3165 -2.5036 1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5452 -2.8540 0.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5244 -1.0946 0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7921 -1.6738 1.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7134 -4.8653 1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 20 1 0 0 0 0
2 24 1 0 0 0 0
2 30 1 0 0 0 0
3 28 1 0 0 0 0
3 39 1 0 0 0 0
4 29 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 17 2 0 0 0 0
6 19 1 0 0 0 0
7 18 1 0 0 0 0
7 20 2 0 0 0 0
8 23 1 0 0 0 0
8 29 1 0 0 0 0
8 58 1 0 0 0 0
9 26 1 0 0 0 0
9 30 2 0 0 0 0
10 12 1 0 0 0 0
10 41 1 0 0 0 0
10 42 1 0 0 0 0
11 13 1 0 0 0 0
11 43 1 0 0 0 0
11 44 1 0 0 0 0
12 13 1 0 0 0 0
12 45 1 0 0 0 0
12 46 1 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
14 15 1 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 51 1 0 0 0 0
17 52 1 0 0 0 0
18 19 2 0 0 0 0
20 21 1 0 0 0 0
21 23 1 0 0 0 0
21 27 2 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 31 2 0 0 0 0
24 26 2 0 0 0 0
25 28 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 29 1 0 0 0 0
27 32 1 0 0 0 0
27 57 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
30 34 1 0 0 0 0
31 33 1 0 0 0 0
31 61 1 0 0 0 0
32 33 2 0 0 0 0
32 62 1 0 0 0 0
33 63 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
35 37 1 0 0 0 0
35 64 1 0 0 0 0
36 38 2 0 0 0 0
36 65 1 0 0 0 0
37 40 2 0 0 0 0
37 66 1 0 0 0 0
38 40 1 0 0 0 0
38 67 1 0 0 0 0
39 68 1 0 0 0 0
39 69 1 0 0 0 0
39 70 1 0 0 0 0
40 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(3-methoxypropyl)-2-phenyl-N-[2-[6-(pyrrolidin-1-ylmethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-1,3-thiazole-4-carboxamide
4.2 InChl
InChI=1S/C31H31N5O2S2/c1-38-17-9-14-26-27(35-29(39-26)22-10-3-2-4-11-22)28(37)33-24-13-6-5-12-23(24)30-34-25-18-21(19-32-31(25)40-30)20-36-15-7-8-16-36/h2-6,10-13,18-19H,7-9,14-17,20H2,1H3,(H,33,37)
4.3 InChlKey
MRRXPMZNBRXCPZ-UHFFFAOYSA-N
4.4 Canonical SMILES
COCCCC1=C(N=C(S1)C2=CC=CC=C2)C(=O)NC3=CC=CC=C3C4=NC5=C(S4)N=CC(=C5)CN6CCCC6
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
