3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 0 0 0 0 0 0999 V2000
-3.6138 -1.0828 -1.0130 S 0 0 0 0 0 0 0 0 0 0 0 0
4.7692 -2.4027 0.5573 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.4357 -1.9717 -0.2063 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2278 -0.3411 -2.1028 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2452 1.7218 -1.0792 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0939 3.9931 1.0329 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2648 -1.9750 -1.5997 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6499 -1.0897 -0.1261 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7550 0.0634 -0.3325 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0592 1.1318 -0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4889 2.0161 0.5773 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8598 0.0688 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6882 3.0791 0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8120 1.3366 -1.7363 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7360 1.8114 1.9446 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0947 -0.1197 1.4418 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4532 3.2675 -1.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5339 0.7499 2.3725 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0140 2.3979 -2.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3581 -2.5476 -0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2198 3.7287 1.5771 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8002 5.1931 1.4242 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0139 -2.1748 -0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8650 -2.7294 0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8234 -3.4750 0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3998 -3.6569 1.2196 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9445 -4.0294 1.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2486 -2.3453 0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2550 -3.1963 0.6931 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9580 -1.0075 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3828 1.3378 -0.8282 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5679 2.2479 -1.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1851 0.6896 -2.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3171 2.4633 2.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7057 -0.9333 1.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1684 4.0888 -1.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8213 -1.6251 -2.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7157 0.6018 3.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8240 2.5416 -3.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4071 4.3124 2.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9914 3.9852 0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3361 2.6718 1.8415 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1560 5.8795 1.9839 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6590 4.9483 2.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1643 5.7348 0.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3373 -1.4525 -1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8560 -3.8086 0.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0495 -4.0986 1.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3064 -4.7538 1.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2047 -4.2182 1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7470 -0.0972 -0.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0253 2.4753 -0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2433 3.1797 -1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3033 1.7613 -1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 29 1 0 0 0 0
2 30 1 0 0 0 0
5 31 2 0 0 0 0
6 13 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 20 1 0 0 0 0
7 37 1 0 0 0 0
8 28 1 0 0 0 0
8 30 2 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
9 51 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
12 16 2 0 0 0 0
13 17 2 0 0 0 0
14 19 2 0 0 0 0
14 33 1 0 0 0 0
15 18 2 0 0 0 0
15 34 1 0 0 0 0
16 18 1 0 0 0 0
16 35 1 0 0 0 0
17 19 1 0 0 0 0
17 36 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
20 23 1 0 0 0 0
20 25 2 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 24 2 0 0 0 0
23 46 1 0 0 0 0
24 26 1 0 0 0 0
24 28 1 0 0 0 0
25 27 1 0 0 0 0
25 47 1 0 0 0 0
26 27 2 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
28 29 2 0 0 0 0
29 50 1 0 0 0 0
31 32 1 0 0 0 0
32 52 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]-1,3-thiazol-2-yl]acetamide
4.2 InChl
InChI=1S/C23H22N4O3S2/c1-15(28)24-23-25-20(14-31-23)16-7-4-8-17(13-16)26-32(29,30)22-12-6-9-18-19(22)10-5-11-21(18)27(2)3/h4-14,26H,1-3H3,(H,24,25,28)
4.3 InChlKey
LBSMEKVVMYSTIH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)NC1=NC(=CS1)C2=CC(=CC=C2)NS(=O)(=O)C3=CC=CC4=C3C=CC=C4N(C)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
