3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 65 0 0 0 0 0 0 0999 V2000
1.2281 -2.5755 3.4819 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.2931 1.3638 0.3243 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.5853 -3.2404 -3.3739 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1073 4.1136 -1.0083 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3117 -3.4590 -1.2632 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8785 -2.2166 1.0260 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5983 -0.4701 2.2231 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5567 2.0128 -0.0551 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0410 3.1215 -0.4091 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3094 0.8556 1.1847 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0342 -4.2169 -0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1344 -3.4804 -1.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5890 -3.9922 -2.6041 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2242 -3.4345 1.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8681 -2.6945 -2.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1847 -3.1932 -3.6490 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9762 -1.6158 2.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8108 -3.7737 2.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4896 -1.3941 0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9260 -0.3231 0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6311 0.8061 0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9531 1.9368 -0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0245 0.7616 0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6685 3.0230 -0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7397 1.8478 -0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0617 2.9784 -0.6437 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7417 3.0592 -0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7198 2.8318 -0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7892 3.6382 -0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9013 1.9275 0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7109 4.9831 -1.2883 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9897 1.0757 0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8071 -0.2932 0.7026 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2489 1.5962 0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8743 -1.0884 1.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0939 -0.4710 1.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5485 -5.1810 -0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0412 -4.4658 -0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5061 -4.5135 -0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3632 -3.0288 -0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6592 -3.9214 -2.8301 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2970 -5.0490 -2.6602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9491 -2.7599 -1.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5948 -1.6322 -2.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1462 -2.1481 -3.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0259 -3.6259 -4.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2742 -4.6775 2.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5667 -1.6224 -0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5704 -0.1110 0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2300 3.9387 -0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0749 1.2052 0.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8247 1.8136 -0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6204 3.8240 -1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1557 5.6701 -0.6421 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7103 5.4045 -1.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2180 4.9411 -2.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8671 -0.8003 0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4629 2.6561 0.6882 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7570 -2.1585 1.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9580 -1.0471 1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 28 1 0 0 0 0
2 30 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 27 2 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 14 1 0 0 0 0
6 17 1 0 0 0 0
6 19 1 0 0 0 0
7 17 2 0 0 0 0
7 20 1 0 0 0 0
8 22 1 0 0 0 0
8 27 1 0 0 0 0
8 51 1 0 0 0 0
9 29 1 0 0 0 0
9 30 2 0 0 0 0
10 34 1 0 0 0 0
10 36 2 0 0 0 0
11 14 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 15 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 16 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 18 2 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
18 47 1 0 0 0 0
19 20 2 0 0 0 0
19 48 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 24 2 0 0 0 0
23 25 1 0 0 0 0
23 49 1 0 0 0 0
24 26 1 0 0 0 0
24 50 1 0 0 0 0
25 26 2 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
32 33 1 0 0 0 0
32 34 2 0 0 0 0
33 35 2 0 0 0 0
33 57 1 0 0 0 0
34 58 1 0 0 0 0
35 36 1 0 0 0 0
35 59 1 0 0 0 0
36 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-methyl-N-[2-[3-(morpholin-4-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-pyridin-3-yl-1,3-thiazole-5-carboxamide
4.2 InChl
InChI=1S/C26H24N6O2S2/c1-17-23(36-25(28-17)18-5-4-8-27-13-18)24(33)29-21-7-3-2-6-20(21)22-15-32-19(16-35-26(32)30-22)14-31-9-11-34-12-10-31/h2-8,13,15-16H,9-12,14H2,1H3,(H,29,33)
4.3 InChlKey
LAMQVIQMVKWXOC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(SC(=N1)C2=CN=CC=C2)C(=O)NC3=CC=CC=C3C4=CN5C(=CSC5=N4)CN6CCOCC6
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
