3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 72 0 1 0 0 0 0 0999 V2000
0.9116 0.2530 -2.0060 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.5381 -1.7711 0.4684 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.6548 1.9492 2.0656 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7227 -1.1707 1.7750 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3303 -3.1999 0.3311 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9298 -1.6254 0.8416 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6880 0.7851 0.5723 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2923 -0.9586 -0.3707 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7737 -0.0538 0.4460 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9702 -1.1919 -1.2223 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3685 -1.5811 -0.8031 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0387 1.1324 -0.6809 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4336 0.4806 -0.6506 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1964 0.7595 2.9735 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0169 2.6362 -0.9624 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3155 1.2249 1.8384 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9707 -0.3763 -0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6103 1.2761 2.7094 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1810 -0.7687 3.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6517 1.3309 4.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1983 3.3195 -1.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2123 3.3242 -1.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9428 -2.6669 -1.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9414 -1.3400 -0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9102 -1.7827 -0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2189 -1.9559 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2179 4.6906 -1.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1926 4.6951 -1.4276 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9061 -3.3031 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7266 -1.8278 -2.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2088 -3.7924 -1.8627 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0224 5.3783 -1.4751 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5974 -2.1373 -0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7734 -1.7320 -1.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9565 0.6002 -1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0491 0.9386 0.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8426 -1.4813 -1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1641 1.3504 3.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2331 0.6421 2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6009 2.2820 2.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2118 -1.1772 2.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9581 -1.2551 2.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3557 -1.1225 4.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6380 2.4272 4.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3718 0.9884 4.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2668 1.0227 5.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1428 2.8098 -0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1814 2.8380 -1.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7392 -1.6931 -1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0331 -0.2499 -0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0169 -1.3651 -2.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3687 -1.6175 1.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1170 -3.0478 0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1638 5.2232 -1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1231 5.2313 -1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6421 -3.9447 -0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3667 -3.9160 0.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4556 -2.5354 0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5151 -2.4215 -2.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0866 -1.4354 -2.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2017 -0.9687 -1.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9196 -4.4946 -2.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5747 -3.4109 -2.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5623 -4.3591 -1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0377 6.4459 -1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2347 -1.9086 -1.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7632 -1.7668 0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5426 -3.2313 -0.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8755 -0.6425 -1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6659 -2.1106 -2.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7030 -2.1383 -0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 17 1 0 0 0 0
2 4 2 0 0 0 0
2 5 2 0 0 0 0
2 8 1 0 0 0 0
2 24 1 0 0 0 0
3 16 2 0 0 0 0
6 25 2 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
8 13 1 0 0 0 0
8 37 1 0 0 0 0
9 17 2 0 0 0 0
10 17 1 0 0 0 0
10 25 1 0 0 0 0
10 51 1 0 0 0 0
11 26 1 0 0 0 0
11 33 1 0 0 0 0
11 66 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
15 21 2 0 0 0 0
15 22 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 27 1 0 0 0 0
21 47 1 0 0 0 0
22 28 2 0 0 0 0
22 48 1 0 0 0 0
23 25 1 0 0 0 0
23 29 1 0 0 0 0
23 30 1 0 0 0 0
23 31 1 0 0 0 0
24 26 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 32 2 0 0 0 0
27 54 1 0 0 0 0
28 32 1 0 0 0 0
28 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
32 65 1 0 0 0 0
33 34 1 0 0 0 0
33 67 1 0 0 0 0
33 68 1 0 0 0 0
34 69 1 0 0 0 0
34 70 1 0 0 0 0
34 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-(2,2-dimethylpropanoyl)-5-[[2-(ethylamino)ethylsulfonylamino]methyl]-5-phenyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
4.2 InChl
InChI=1S/C23H37N5O4S2/c1-8-24-14-15-34(31,32)25-16-23(17-12-10-9-11-13-17)28(19(30)22(5,6)7)27-20(33-23)26-18(29)21(2,3)4/h9-13,24-25H,8,14-16H2,1-7H3,(H,26,27,29)
4.3 InChlKey
YVAFBXLHPINSIK-UHFFFAOYSA-N
4.4 Canonical SMILES
CCNCCS(=O)(=O)NCC1(N(N=C(S1)NC(=O)C(C)(C)C)C(=O)C(C)(C)C)C2=CC=CC=C2
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
