3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 40 0 0 0 0 0 0 0999 V2000
-5.8632 1.5010 -0.6132 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.5322 -3.2768 0.5754 S 0 0 0 0 0 0 0 0 0 0 0 0
5.9117 1.6043 -0.4394 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7217 0.1517 -0.2005 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3213 2.2917 0.2994 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1236 -0.7677 0.1063 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8175 -2.1176 0.1182 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4248 0.1868 0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1957 1.5153 0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1993 1.4242 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4817 -0.9434 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6181 -0.7933 -0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9555 2.1440 0.9942 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8930 -2.2331 0.5505 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8163 -0.2467 -0.9076 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4671 -1.9291 0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8554 -1.1734 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0672 -1.5508 -0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6707 0.1377 0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9092 0.6939 -0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0941 -0.6171 -0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6975 1.0713 0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6559 2.9271 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3573 -1.8322 -0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5519 1.5999 1.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1976 2.1648 0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1383 3.1759 1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8792 -2.6229 0.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6798 -0.7843 -1.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1479 -3.0791 0.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2240 -2.5689 -0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7617 0.4652 0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0358 -0.9169 -1.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4905 2.0697 0.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4843 2.9435 1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8409 3.4015 -0.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5584 3.5175 -0.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 20 1 0 0 0 0
3 23 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
5 9 1 0 0 0 0
5 10 2 0 0 0 0
6 11 1 0 0 0 0
6 16 2 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
7 30 1 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
9 13 1 0 0 0 0
11 14 2 0 0 0 0
12 15 2 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 21 1 0 0 0 0
18 31 1 0 0 0 0
19 22 2 0 0 0 0
19 32 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(4-methoxyphenyl)-4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-1,3-thiazol-2-amine
4.2 InChl
InChI=1S/C16H14N4OS2/c1-10-14(20-7-8-22-16(20)17-10)13-9-23-15(19-13)18-11-3-5-12(21-2)6-4-11/h3-9H,1-2H3,(H,18,19)
4.3 InChlKey
YYYAGFCFCHCRAN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(N2C=CSC2=N1)C3=CSC(=N3)NC4=CC=C(C=C4)OC
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
