3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
-4.0558 1.4677 -0.9286 S 0 0 0 0 0 0 0 0 0 0 0 0
3.6611 -1.5392 -0.0229 S 0 0 0 0 0 0 0 0 0 0 0 0
8.6919 -0.5628 -0.8390 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.3163 0.0961 2.2507 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7778 1.8042 -0.3198 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3138 1.8174 -2.3166 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4348 -0.2887 0.9140 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4126 -0.1325 0.3835 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4774 1.0318 0.0662 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5262 0.4090 1.8355 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7259 0.9354 1.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8475 -0.8292 -0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6133 -1.2379 -0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1641 -0.4766 3.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7997 -0.3490 1.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7862 -0.0804 0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7073 -0.9856 0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3263 -0.2531 -0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9431 -2.3557 0.3739 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1103 -0.6315 -0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8124 0.7321 -0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1812 -0.8906 -1.6517 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3217 2.2140 0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7981 -2.9932 -0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4172 -2.2608 -1.5379 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4167 -1.0930 -0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8610 1.6650 -0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2379 3.7236 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4361 -0.1490 -0.6208 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1640 1.2126 -0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0679 1.2762 2.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4357 1.7131 0.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3993 1.4029 1.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9284 -0.0446 -1.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4225 -1.6872 -0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6783 -2.0990 0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9828 -1.5525 -1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3462 -1.3951 2.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0619 -0.7741 3.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4905 0.0611 3.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4663 -2.9374 1.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6826 -0.3423 -2.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2897 1.8790 -0.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2002 1.8518 1.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9820 -4.0599 -0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0844 -2.7571 -2.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6368 -2.1543 -0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6596 2.7310 -0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2736 4.0757 0.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3529 4.1033 -0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0275 4.1628 0.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9696 1.9319 -0.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 18 1 0 0 0 0
1 23 1 0 0 0 0
2 16 1 0 0 0 0
2 20 1 0 0 0 0
3 29 1 0 0 0 0
4 15 2 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 16 1 0 0 0 0
9 16 2 0 0 0 0
9 21 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 22 2 0 0 0 0
19 24 1 0 0 0 0
19 41 1 0 0 0 0
20 21 2 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
22 25 1 0 0 0 0
22 42 1 0 0 0 0
23 28 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 25 2 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
26 29 2 0 0 0 0
26 47 1 0 0 0 0
27 30 2 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 30 1 0 0 0 0
30 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2-ethylsulfonylphenyl)-[(2S)-4-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazin-1-yl]methanone
4.2 InChl
InChI=1S/C21H22FN3O3S2/c1-3-30(27,28)19-7-5-4-6-16(19)20(26)25-11-10-24(13-14(25)2)21-23-17-9-8-15(22)12-18(17)29-21/h4-9,12,14H,3,10-11,13H2,1-2H3/t14-/m0/s1
4.3 InChlKey
UKQOLPNYRVPCBM-AWEZNQCLSA-N
4.4 Canonical SMILES
CCS(=O)(=O)C1=CC=CC=C1C(=O)N2CCN(CC2C)C3=NC4=C(S3)C=C(C=C4)F
4.5 lsomeric SMILES
CCS(=O)(=O)C1=CC=CC=C1C(=O)N2CCN(C[C@@H]2C)C3=NC4=C(S3)C=C(C=C4)F
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
