3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 0 0 0 0 0 0999 V2000
-5.8657 -2.5876 0.2391 S 0 0 0 0 0 0 0 0 0 0 0 0
4.0912 -0.0417 -2.0178 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1521 1.8505 0.6223 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3643 -0.1591 -0.4147 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5133 -1.0581 0.4548 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5595 0.1524 0.2901 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3040 0.2537 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0481 0.9318 0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4352 0.8347 -0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7626 -1.2502 0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8542 0.2124 0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3650 0.8714 0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0225 2.3102 0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6830 -0.3218 -0.7669 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3905 2.2498 0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8033 2.9692 0.6129 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9309 -0.3224 0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8363 0.6817 0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1165 -1.5627 -0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5005 -0.6309 -0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3414 -0.9168 1.5346 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5259 -1.5755 -0.9036 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3668 -1.8614 1.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9590 -2.1909 0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7535 1.1614 -2.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6533 1.8155 -0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8644 -0.8628 0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9338 2.8996 0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2499 0.4829 -1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2821 2.8436 0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7850 4.0423 0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4742 -0.8501 0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1155 -1.9310 -0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8845 -0.6645 2.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9915 -1.8379 -1.8498 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7040 -2.3404 2.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7572 -2.9265 0.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2642 1.5495 -3.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8028 0.9572 -2.6369 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6888 1.9183 -1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 19 1 0 0 0 0
2 20 1 0 0 0 0
2 25 1 0 0 0 0
3 18 2 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
5 7 1 0 0 0 0
5 10 2 0 0 0 0
6 12 1 0 0 0 0
6 18 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
8 11 2 0 0 0 0
8 13 1 0 0 0 0
9 26 1 0 0 0 0
11 12 1 0 0 0 0
11 27 1 0 0 0 0
12 15 2 0 0 0 0
13 16 2 0 0 0 0
13 28 1 0 0 0 0
14 19 2 0 0 0 0
14 29 1 0 0 0 0
15 16 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
17 21 2 0 0 0 0
19 33 1 0 0 0 0
20 22 2 0 0 0 0
21 23 1 0 0 0 0
21 34 1 0 0 0 0
22 24 1 0 0 0 0
22 35 1 0 0 0 0
23 24 2 0 0 0 0
23 36 1 0 0 0 0
24 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(3-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-2-methoxybenzamide
4.2 InChl
InChI=1S/C19H15N3O2S/c1-24-17-8-3-2-7-15(17)18(23)20-14-6-4-5-13(11-14)16-12-22-9-10-25-19(22)21-16/h2-12H,1H3,(H,20,23)
4.3 InChlKey
BPCBHLCQTLAFBG-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC=C1C(=O)NC2=CC=CC(=C2)C3=CN4C=CSC4=N3
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
