3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 0 0 0 0 0 0999 V2000
-2.4163 -2.8263 -0.0548 S 0 0 0 0 0 0 0 0 0 0 0 0
2.3744 0.3002 1.1732 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7695 -1.0598 1.2609 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7097 -0.3517 -1.0456 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1996 -0.1719 -2.8563 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8150 -0.3885 0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9901 -1.1770 -0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7146 1.0430 0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9030 -0.8347 -1.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6529 -2.3496 1.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5063 -3.3878 1.6532 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4427 1.8289 -0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8878 1.6474 1.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3443 3.2192 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3962 -0.7587 -0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1539 -0.5803 -2.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4036 -0.4263 -1.5442 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7892 3.0377 1.5778 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5176 3.8236 0.6846 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7561 -3.6958 0.8221 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1231 4.0603 -1.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0772 -0.2559 -3.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1238 -0.0029 0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5790 -0.0611 0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1533 0.7504 1.4337 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3463 -0.9262 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5317 0.6955 1.6409 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7246 -0.9813 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3172 -0.1703 0.8802 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9449 -4.3153 1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8237 -3.0432 2.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0875 1.3612 -1.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3128 1.0490 2.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5863 -0.9989 0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1549 -0.6284 -2.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1447 3.5082 2.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4305 4.9057 0.7357 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3621 -2.7952 0.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3719 -4.4446 1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4884 -4.0861 -0.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0835 3.5929 -1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3450 5.0440 -0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5561 4.2010 -2.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2188 -0.0475 -4.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4131 -0.3423 -1.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5568 1.4337 2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9205 -1.5963 -1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9935 1.3274 2.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3359 -1.6607 -0.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3903 -0.2142 1.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 23 2 0 0 0 0
3 6 1 0 0 0 0
3 10 2 0 0 0 0
4 17 1 0 0 0 0
4 23 1 0 0 0 0
4 45 1 0 0 0 0
5 17 2 0 0 0 0
5 22 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
7 9 1 0 0 0 0
8 12 1 0 0 0 0
8 13 2 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
10 11 1 0 0 0 0
11 20 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 2 0 0 0 0
12 32 1 0 0 0 0
13 18 1 0 0 0 0
13 33 1 0 0 0 0
14 19 1 0 0 0 0
14 21 1 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
16 22 2 0 0 0 0
16 35 1 0 0 0 0
18 19 2 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 46 1 0 0 0 0
26 28 2 0 0 0 0
26 47 1 0 0 0 0
27 29 2 0 0 0 0
27 48 1 0 0 0 0
28 29 1 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[2-ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]pyridin-2-yl]benzamide
4.2 InChl
InChI=1S/C24H21N3OS/c1-3-21-27-22(18-11-7-8-16(2)14-18)23(29-21)19-12-13-25-20(15-19)26-24(28)17-9-5-4-6-10-17/h4-15H,3H2,1-2H3,(H,25,26,28)
4.3 InChlKey
HEKAIDKUDLCBRU-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=NC(=C(S1)C2=CC(=NC=C2)NC(=O)C3=CC=CC=C3)C4=CC=CC(=C4)C
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
